3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide

C50H73Cl3N14O6S — CID 91584875

About 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide

3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide (PubChem CID 91584875) has the molecular formula C50H73Cl3N14O6S and a molecular weight of 1104.65 g/mol. Its IUPAC name is 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide
• PubChem CID: 91584875
• Molecular Formula: C50H73Cl3N14O6S
• Molecular Weight: 1104.65 g/mol
• Exact Mass: 1102.46
• IUPAC Name: 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide
• SMILES: CC(c1nnc2c(Cl)c(C(C)(C)C)[nH]n12)N(C)C(=O)CCC(=O)O.CCCCc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.Cc1cc(C)c(-c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c(C)c1NC(=O)C(C)CCS(C)(=O)=O
• InChI: InChI=1S/C23H32ClN5O3S.C15H22ClN5O3.C12H19ClN4/c1-12(9-10-33(8,31)32)22(30)25-18-14(3)11-13(2)16(15(18)4)20-26-27-21-17(24)19(23(5,6)7)28-29(20)21;1-8(20(5)9(22)6-7-10(23)24)13-17-18-14-11(16)12(15(2,3)4)19-21(13)14;1-5-6-7-8-14-15-11-9(13)10(12(2,3)4)16-17(8)11/h11-12,28H,9-10H2,1-8H3,(H,25,30);8,19H,6-7H2,1-5H3,(H,23,24);16H,5-7H2,1-4H3
• InChIKey: XBGNOPXDNQDZNS-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 258.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.65
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide?

The IUPAC name of 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide (CID 91584875) is 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide.

What is the SMILES notation for 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide?

The canonical SMILES for 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide is CC(c1nnc2c(Cl)c(C(C)(C)C)[nH]n12)N(C)C(=O)CCC(=O)O.CCCCc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.Cc1cc(C)c(-c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c(C)c1NC(=O)C(C)CCS(C)(=O)=O.

What is the InChIKey of 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide?

The InChIKey is XBGNOPXDNQDZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3S.C15H22ClN5O3.C12H19ClN4/c1-12(9-10-33(8,31)32)22(30)25-18-14(3)11-13(2)16(15(18)4)20-26-27-21-17(24)19(23(5,6)7)28-29(20)21;1-8(20(5)9(22)6-7-10(23)24)13-17-18-14-11(16)12(15(2,3)4)19-21(13)14;1-5-6-7-8-14-15-11-9(13)10(12(2,3)4)16-17(8)11/h11-12,28H,9-10H2,1-8H3,(H,25,30);8,19H,6-7H2,1-5H3,(H,23,24);16H,5-7H2,1-4H3.

What are the key properties of 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide?

3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide has a molecular weight of 1104.65 g/mol, XLogP of 10.35, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide is sourced from PubChem (CID 91584875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).