3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide

C18H22N6O3S — CID 139641990

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)n1
InChIInChI=1S/C18H22N6O3S/c1-5-22(6-2)18(25)23-12-19-17(21-23)28(26,27)16-13(3)20-24(14(16)4)15-10-8-7-9-11-15/h7-12H,5-6H2,1-4H3
InChIKeyFAMMQMJYGATCGT-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.22
Rot. Bonds5

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide (PubChem CID 139641990) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide
PubChem CID139641990
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)n1
InChIInChI=1S/C18H22N6O3S/c1-5-22(6-2)18(25)23-12-19-17(21-23)28(26,27)16-13(3)20-24(14(16)4)15-10-8-7-9-11-15/h7-12H,5-6H2,1-4H3
InChIKeyFAMMQMJYGATCGT-UHFFFAOYSA-N
XLogP2.22
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide (CID 139641990) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide is CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)n1.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide?
The InChIKey is FAMMQMJYGATCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-5-22(6-2)18(25)23-12-19-17(21-23)28(26,27)16-13(3)20-24(14(16)4)15-10-8-7-9-11-15/h7-12H,5-6H2,1-4H3.
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 139641990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).