2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole

C20H19N5OS — CID 35500386

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(CSc3nncn3C3CC3)nc3ccccc32)cc1
InChIInChI=1S/C20H19N5OS/c1-26-16-10-8-15(9-11-16)25-18-5-3-2-4-17(18)22-19(25)12-27-20-23-21-13-24(20)14-6-7-14/h2-5,8-11,13-14H,6-7,12H2,1H3
InChIKeyLAQDMSVZBLSHAI-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.25
Rot. Bonds6

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole (PubChem CID 35500386) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
PubChem CID35500386
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(CSc3nncn3C3CC3)nc3ccccc32)cc1
InChIInChI=1S/C20H19N5OS/c1-26-16-10-8-15(9-11-16)25-18-5-3-2-4-17(18)22-19(25)12-27-20-23-21-13-24(20)14-6-7-14/h2-5,8-11,13-14H,6-7,12H2,1H3
InChIKeyLAQDMSVZBLSHAI-UHFFFAOYSA-N
XLogP4.25
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 166203906
3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 35498840
1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 35500310
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 35499087
2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35499450
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35500322
4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55589350
1-(4-methoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)benzimidazole
CID 35165696
1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119908334
1-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzimidazole
CID 44551198
methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 17476695
1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
CID 4016691

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole (CID 35500386) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole is COc1ccc(-n2c(CSc3nncn3C3CC3)nc3ccccc32)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole?
The InChIKey is LAQDMSVZBLSHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-26-16-10-8-15(9-11-16)25-18-5-3-2-4-17(18)22-19(25)12-27-20-23-21-13-24(20)14-6-7-14/h2-5,8-11,13-14H,6-7,12H2,1H3.
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole has a molecular weight of 377.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole is sourced from PubChem (CID 35500386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).