3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide

C13H22N6O2S — CID 75520565

IUPAC3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C13H22N6O2S/c1-8(2)6-19-11(5)12(9(3)17-19)22(20,21)18-10(4)13-14-7-15-16-13/h7-8,10,18H,6H2,1-5H3,(H,14,15,16)
InChIKeyPZCAMBHHOPTNOK-UHFFFAOYSA-N
MW326.43 g/mol
LogP1.31
Rot. Bonds6

About 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide

3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide (PubChem CID 75520565) has the molecular formula C13H22N6O2S and a molecular weight of 326.43 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide
PubChem CID75520565
Molecular FormulaC13H22N6O2S
Molecular Weight326.43 g/mol
Exact Mass326.15
IUPAC Name3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C13H22N6O2S/c1-8(2)6-19-11(5)12(9(3)17-19)22(20,21)18-10(4)13-14-7-15-16-13/h7-8,10,18H,6H2,1-5H3,(H,14,15,16)
InChIKeyPZCAMBHHOPTNOK-UHFFFAOYSA-N
XLogP1.31
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide (CID 75520565) is 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide is Cc1nn(CC(C)C)c(C)c1S(=O)(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide?
The InChIKey is PZCAMBHHOPTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2S/c1-8(2)6-19-11(5)12(9(3)17-19)22(20,21)18-10(4)13-14-7-15-16-13/h7-8,10,18H,6H2,1-5H3,(H,14,15,16).
What are the key properties of 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide?
3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide has a molecular weight of 326.43 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-methylpropyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 75520565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).