2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole

C17H16N6S — CID 932611

IUPAC2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1
InChIInChI=1S/C17H16N6S/c1-2-23-16(12-6-5-9-18-10-12)21-22-17(23)24-11-15-19-13-7-3-4-8-14(13)20-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeySCRVMDVFYJBYSR-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.53
Rot. Bonds5

About 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole

2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole (PubChem CID 932611) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
PubChem CID932611
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1
InChIInChI=1S/C17H16N6S/c1-2-23-16(12-6-5-9-18-10-12)21-22-17(23)24-11-15-19-13-7-3-4-8-14(13)20-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeySCRVMDVFYJBYSR-UHFFFAOYSA-N
XLogP3.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(pyridin-3-yl)-1H-1,3-benzodiazole
CID 247635
1H-Benzimidazol-2-ylmethyl 4-(4-chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL sulfide
CID 1242300
6-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 3012527
2-[(1-methyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-pyridin-4-ylmethylidene]acetohydrazide
CID 9580009
2-(6-methylpyridin-3-yl)-1H-benzimidazole
CID 754376
1H-Benzimidazol-2-ylmethyl 4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL sulfide
CID 663374
Cdk-IN-9
CID 164513408
2-[(1-Methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44549080
3-(1H-benzimidazol-2-yl)-5-phenyl-1-(2-pyridyl)pyrrol-2-amine
CID 71450629
3-(1H-benzimidazol-2-yl)-5-phenyl-1-(4-pyridyl)pyrrol-2-amine
CID 71455977
5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 168269589
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
CID 1432270

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole (CID 932611) is 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole is CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1.
What is the InChIKey of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
The InChIKey is SCRVMDVFYJBYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-2-23-16(12-6-5-9-18-10-12)21-22-17(23)24-11-15-19-13-7-3-4-8-14(13)20-15/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole has a molecular weight of 336.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 932611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).