N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C16H18N8O3S — CID 82017342

IUPACN-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(-n2cnnc2)nn1C
InChIInChI=1S/C16H18N8O3S/c1-10-14(15(19-23(10)4)24-8-17-18-9-24)20-28(26,27)11-5-6-12-13(7-11)22(3)16(25)21(12)2/h5-9,20H,1-4H3
InChIKeyNVUXORAYAJNMNB-UHFFFAOYSA-N
MW402.44 g/mol
LogP0.30
Rot. Bonds4

About N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 82017342) has the molecular formula C16H18N8O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID82017342
Molecular FormulaC16H18N8O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC NameN-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(-n2cnnc2)nn1C
InChIInChI=1S/C16H18N8O3S/c1-10-14(15(19-23(10)4)24-8-17-18-9-24)20-28(26,27)11-5-6-12-13(7-11)22(3)16(25)21(12)2/h5-9,20H,1-4H3
InChIKeyNVUXORAYAJNMNB-UHFFFAOYSA-N
XLogP0.30
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 82017342) is N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is Cc1c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(-n2cnnc2)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is NVUXORAYAJNMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O3S/c1-10-14(15(19-23(10)4)24-8-17-18-9-24)20-28(26,27)11-5-6-12-13(7-11)22(3)16(25)21(12)2/h5-9,20H,1-4H3.
What are the key properties of N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 402.44 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-dimethyl-3-(1,2,4-triazol-4-yl)pyrazol-4-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 82017342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).