4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane

C82H72ClF7N24O4S4 — CID 159794727

About 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane

4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane (PubChem CID 159794727) has the molecular formula C82H72ClF7N24O4S4 and a molecular weight of 1754.35 g/mol. Its IUPAC name is 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane.

Molecular Properties

• Compound Name: 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane
• PubChem CID: 159794727
• Molecular Formula: C82H72ClF7N24O4S4
• Molecular Weight: 1754.35 g/mol
• Exact Mass: 1752.46
• IUPAC Name: 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane
• SMILES: CC(C)c1nc(-c2nccs2)c2sccc2n1.NC(=O)CCSc1nc(N)c2cnn(-c3ccccc3)c2n1.Nc1nc2c(NCc3ccccc3)cc(Cl)cc2n2c(=O)n(-c3ccccc3)nc12.Nc1nc2c(cnn2Cc2ccc(F)cc2)c2nc(-c3ccco3)nn12.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1.S
• InChI: InChI=1S/C22H17ClN6O.C17H16F6N2O.C17H12FN7O.C14H14N6OS.C12H11N3S2.H2S/c23-15-11-17(25-13-14-7-3-1-4-8-14)19-18(12-15)28-21(20(24)26-19)27-29(22(28)30)16-9-5-2-6-10-16;18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11;18-11-5-3-10(4-6-11)9-24-15-12(8-20-24)16-21-14(13-2-1-7-26-13)23-25(16)17(19)22-15;15-11(21)6-7-22-14-18-12(16)10-8-17-20(13(10)19-14)9-4-2-1-3-5-9;1-7(2)11-14-8-3-5-16-10(8)9(15-11)12-13-4-6-17-12;/h1-12,25H,13H2,(H2,24,26);3-5,8,12,15,24,26H,1-2,6-7H2;1-8H,9H2,(H2,19,22);1-5,8H,6-7H2,(H2,15,21)(H2,16,18,19);3-7H,1-2H3;1H2/t;12-,15+;;;;/m.1..../s1
• InChIKey: NJAFKFXFXCVRED-BUCHMTQJSA-N
• XLogP: 16.25
• TPSA: 386.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1754.35
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane?

The IUPAC name of 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane (CID 159794727) is 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane.

What is the SMILES notation for 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane?

The canonical SMILES for 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane is CC(C)c1nc(-c2nccs2)c2sccc2n1.NC(=O)CCSc1nc(N)c2cnn(-c3ccccc3)c2n1.Nc1nc2c(NCc3ccccc3)cc(Cl)cc2n2c(=O)n(-c3ccccc3)nc12.Nc1nc2c(cnn2Cc2ccc(F)cc2)c2nc(-c3ccco3)nn12.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1.S.

What is the InChIKey of 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane?

The InChIKey is NJAFKFXFXCVRED-BUCHMTQJSA-N. The full InChI is InChI=1S/C22H17ClN6O.C17H16F6N2O.C17H12FN7O.C14H14N6OS.C12H11N3S2.H2S/c23-15-11-17(25-13-14-7-3-1-4-8-14)19-18(12-15)28-21(20(24)26-19)27-29(22(28)30)16-9-5-2-6-10-16;18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11;18-11-5-3-10(4-6-11)9-24-15-12(8-20-24)16-21-14(13-2-1-7-26-13)23-25(16)17(19)22-15;15-11(21)6-7-22-14-18-12(16)10-8-17-20(13(10)19-14)9-4-2-1-3-5-9;1-7(2)11-14-8-3-5-16-10(8)9(15-11)12-13-4-6-17-12;/h1-12,25H,13H2,(H2,24,26);3-5,8,12,15,24,26H,1-2,6-7H2;1-8H,9H2,(H2,19,22);1-5,8H,6-7H2,(H2,15,21)(H2,16,18,19);3-7H,1-2H3;1H2/t;12-,15+;;;;/m.1..../s1.

What are the key properties of 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane?

4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane has a molecular weight of 1754.35 g/mol, XLogP of 16.25, 16 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(benzylamino)-8-chloro-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-one;3-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;10-[(4-fluorophenyl)methyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;2-propan-2-yl-4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine;sulfane is sourced from PubChem (CID 159794727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).