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

C18H16F2N6S — CID 38862892

IUPAC1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
SMILESCCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccncc1
InChIInChI=1S/C18H16F2N6S/c1-2-25-16(12-7-9-21-10-8-12)23-24-18(25)27-11-15-22-13-5-3-4-6-14(13)26(15)17(19)20/h3-10,17H,2,11H2,1H3
InChIKeyWDTASPYJBFMIGG-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.40
Rot. Bonds6

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

1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole (PubChem CID 38862892) has the molecular formula C18H16F2N6S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
PubChem CID38862892
Molecular FormulaC18H16F2N6S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
SMILESCCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccncc1
InChIInChI=1S/C18H16F2N6S/c1-2-25-16(12-7-9-21-10-8-12)23-24-18(25)27-11-15-22-13-5-3-4-6-14(13)26(15)17(19)20/h3-10,17H,2,11H2,1H3
InChIKeyWDTASPYJBFMIGG-UHFFFAOYSA-N
XLogP4.40
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole with MolForge

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Related Compounds

1-(difluoromethyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 24629610
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 16624998
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16624372
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-amine
CID 38862851
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625040
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 24629613
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16624113
4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 55357059
1-(difluoromethyl)-2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 24629504
1-(difluoromethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625311
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 20787305

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The IUPAC name of 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole (CID 38862892) is 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole is CCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccncc1.
What is the InChIKey of 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The InChIKey is WDTASPYJBFMIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6S/c1-2-25-16(12-7-9-21-10-8-12)23-24-18(25)27-11-15-22-13-5-3-4-6-14(13)26(15)17(19)20/h3-10,17H,2,11H2,1H3.
What are the key properties of 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole has a molecular weight of 386.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole is sourced from PubChem (CID 38862892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).