N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide

C16H14N6O2S2 — CID 25040313

IUPACN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)n1
InChIInChI=1S/C16H14N6O2S2/c1-25-16-19-15(20-21-16)22-26(23,24)11-7-8-12-13(9-11)18-14(17-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)(H2,19,20,21,22)
InChIKeyZYEOQVYKIZEULP-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.87
Rot. Bonds5

About N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide

N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide (PubChem CID 25040313) has the molecular formula C16H14N6O2S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide
PubChem CID25040313
Molecular FormulaC16H14N6O2S2
Molecular Weight386.46 g/mol
Exact Mass386.06
IUPAC NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)n1
InChIInChI=1S/C16H14N6O2S2/c1-25-16-19-15(20-21-16)22-26(23,24)11-7-8-12-13(9-11)18-14(17-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)(H2,19,20,21,22)
InChIKeyZYEOQVYKIZEULP-UHFFFAOYSA-N
XLogP2.87
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 22430112
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
N-(3-chlorophenyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 22430107
N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 122174787
N-(2-chloro-3-pyridinyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 25039590
N-(2-hydroxyethyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 176561332
N-(2-chlorophenyl)-2-(6-methyl-2-pyridinyl)-3H-benzimidazole-5-sulfonamide
CID 70573433
2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 25036859
N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzenesulfonamide
CID 100580925
sulfino 2-phenyl-3H-benzimidazole-5-sulfonate
CID 137408588
2-phenyl-N,N-dipropyl-3H-benzimidazole-5-sulfonamide
CID 15995775
(1S,2R,3R)-2-methyl-3-phenyl-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 67526540

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide (CID 25040313) is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide is CSc1n[nH]c(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)n1.
What is the InChIKey of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is ZYEOQVYKIZEULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S2/c1-25-16-19-15(20-21-16)22-26(23,24)11-7-8-12-13(9-11)18-14(17-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)(H2,19,20,21,22).
What are the key properties of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide?
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 386.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 25040313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).