butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide

C75H115Cl3N14O8S — CID 91175344

About butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide

butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide (PubChem CID 91175344) has the molecular formula C75H115Cl3N14O8S and a molecular weight of 1479.26 g/mol. Its IUPAC name is butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide.

Molecular Properties

• Compound Name: butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide
• PubChem CID: 91175344
• Molecular Formula: C75H115Cl3N14O8S
• Molecular Weight: 1479.26 g/mol
• Exact Mass: 1476.78
• IUPAC Name: butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide
• SMILES: CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(OCCCc2nnc3c(Cl)c(C)[nH]n23)cc1.CCCCCCCCC(CCCCCCCC)CS(=O)OCCc1nnc2c(Cl)c(C)[nH]n12.CCCCOC(=O)C(CC)CC(C)(C)C(=O)NCCCc1[nH]n2nc(CCCC)nc2c1Cl
• InChI: InChI=1S/C26H30ClN5O3.C25H45ClN4O2S.C24H40ClN5O3/c1-5-21(35-22-13-8-16(2)15-17(22)3)26(33)28-19-9-11-20(12-10-19)34-14-6-7-23-29-30-25-24(27)18(4)31-32(23)25;1-4-6-8-10-12-14-16-22(17-15-13-11-9-7-5-2)20-33(31)32-19-18-23-27-28-25-24(26)21(3)29-30(23)25;1-6-9-13-19-27-21-20(25)18(28-30(21)29-19)12-11-14-26-23(32)24(4,5)16-17(8-3)22(31)33-15-10-7-2/h8-13,15,21,31H,5-7,14H2,1-4H3,(H,28,33);22,29H,4-20H2,1-3H3;17,28H,6-16H2,1-5H3,(H,26,32)
• InChIKey: HUYBSMBWCSZAFS-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 267.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.26
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The IUPAC name of butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide (CID 91175344) is butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide.

What is the SMILES notation for butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The canonical SMILES for butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(OCCCc2nnc3c(Cl)c(C)[nH]n23)cc1.CCCCCCCCC(CCCCCCCC)CS(=O)OCCc1nnc2c(Cl)c(C)[nH]n12.CCCCOC(=O)C(CC)CC(C)(C)C(=O)NCCCc1[nH]n2nc(CCCC)nc2c1Cl.

What is the InChIKey of butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The InChIKey is HUYBSMBWCSZAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3.C25H45ClN4O2S.C24H40ClN5O3/c1-5-21(35-22-13-8-16(2)15-17(22)3)26(33)28-19-9-11-20(12-10-19)34-14-6-7-23-29-30-25-24(27)18(4)31-32(23)25;1-4-6-8-10-12-14-16-22(17-15-13-11-9-7-5-2)20-33(31)32-19-18-23-27-28-25-24(26)21(3)29-30(23)25;1-6-9-13-19-27-21-20(25)18(28-30(21)29-19)12-11-14-26-23(32)24(4,5)16-17(8-3)22(31)33-15-10-7-2/h8-13,15,21,31H,5-7,14H2,1-4H3,(H,28,33);22,29H,4-20H2,1-3H3;17,28H,6-16H2,1-5H3,(H,26,32).

What are the key properties of butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide has a molecular weight of 1479.26 g/mol, XLogP of 17.69, 45 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 5-[3-(2-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl)propylamino]-2-ethyl-4,4-dimethyl-5-oxopentanoate;2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl 2-octyldecane-1-sulfinate;N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 91175344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).