sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline

C127H151ClN51NaO17S6 — CID 158204906

About sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline

sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline (PubChem CID 158204906) has the molecular formula C127H151ClN51NaO17S6 and a molecular weight of 2914.79 g/mol. Its IUPAC name is sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline.

Molecular Properties

• Compound Name: sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline
• PubChem CID: 158204906
• Molecular Formula: C127H151ClN51NaO17S6
• Molecular Weight: 2914.79 g/mol
• Exact Mass: 2912.04
• IUPAC Name: sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline
• SMILES: C.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CCO.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1cccc(-n2nccn2)c1.CS(=O)(=O)c1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CS(=O)c1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.Nc1cccc(-n2nccn2)c1.[CH3-].[Na+]
• InChI: InChI=1S/C24H31N9O3.C16H16N6O2S.C14H13N7O3S.C14H13N7O2S.2C14H13N7OS.C11H22N2O2.C8H9ClN2O2S.C8H8N4.C2H6O.CH4.CH3.Na/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;1-3-24-15(23)13-10-17-16(25-2)21-14(13)20-11-5-4-6-12(9-11)22-18-7-8-19-22;1-25(23,24)14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-24(23)14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;2*1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-3-8(6-7)12-10-4-5-11-12;1-2-3;;;/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);4-10H,3H2,1-2H3,(H,17,20,21);2-8H,1H3,(H2,15,22)(H,16,19,20);2-8H,1H3,(H2,15,22)(H,16,19,20);2*2-8H,1H3,(H2,15,22)(H,16,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);4H,3H2,1-2H3;1-6H,9H2;3H,2H2,1H3;1H4;1H3;/q;;;;;;;;;;;-1;+1/t18-,19+;;;;;;8-,9+;;;;;;/m1.....1....../s1
• InChIKey: IXFWBWZOGRAUJA-GSOAHSHLSA-N
• XLogP: 12.78
• TPSA: 947.83 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 65
• Rotatable Bonds: 38
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2914.79
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	65

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline?

The IUPAC name of sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline (CID 158204906) is sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline.

What is the SMILES notation for sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline?

The canonical SMILES for sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline is C.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CCO.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1cccc(-n2nccn2)c1.CS(=O)(=O)c1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CS(=O)c1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.Nc1cccc(-n2nccn2)c1.[CH3-].[Na+].

What is the InChIKey of sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline?

The InChIKey is IXFWBWZOGRAUJA-GSOAHSHLSA-N. The full InChI is InChI=1S/C24H31N9O3.C16H16N6O2S.C14H13N7O3S.C14H13N7O2S.2C14H13N7OS.C11H22N2O2.C8H9ClN2O2S.C8H8N4.C2H6O.CH4.CH3.Na/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;1-3-24-15(23)13-10-17-16(25-2)21-14(13)20-11-5-4-6-12(9-11)22-18-7-8-19-22;1-25(23,24)14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-24(23)14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;2*1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-3-8(6-7)12-10-4-5-11-12;1-2-3;;;/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);4-10H,3H2,1-2H3,(H,17,20,21);2-8H,1H3,(H2,15,22)(H,16,19,20);2-8H,1H3,(H2,15,22)(H,16,19,20);2*2-8H,1H3,(H2,15,22)(H,16,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);4H,3H2,1-2H3;1-6H,9H2;3H,2H2,1H3;1H4;1H3;/q;;;;;;;;;;;-1;+1/t18-,19+;;;;;;8-,9+;;;;;;/m1.....1....../s1.

What are the key properties of sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline?

sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline has a molecular weight of 2914.79 g/mol, XLogP of 12.78, 38 rotatable bonds, 17 hydrogen bond donors, and 65 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline is sourced from PubChem (CID 158204906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).