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

C19H17F2N5S — CID 24629613

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
SMILESCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C19H17F2N5S/c1-25-16(11-13-7-3-2-4-8-13)23-24-19(25)27-12-17-22-14-9-5-6-10-15(14)26(17)18(20)21/h2-10,18H,11-12H2,1H3
InChIKeyAQCREEXJFPWFJO-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.44
Rot. Bonds6

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

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole (PubChem CID 24629613) has the molecular formula C19H17F2N5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
PubChem CID24629613
Molecular FormulaC19H17F2N5S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
SMILESCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C19H17F2N5S/c1-25-16(11-13-7-3-2-4-8-13)23-24-19(25)27-12-17-22-14-9-5-6-10-15(14)26(17)18(20)21/h2-10,18H,11-12H2,1H3
InChIKeyAQCREEXJFPWFJO-UHFFFAOYSA-N
XLogP4.44
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole (CID 24629613) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole is Cn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2n1C(F)F.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The InChIKey is AQCREEXJFPWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5S/c1-25-16(11-13-7-3-2-4-8-13)23-24-19(25)27-12-17-22-14-9-5-6-10-15(14)26(17)18(20)21/h2-10,18H,11-12H2,1H3.
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole has a molecular weight of 385.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole is sourced from PubChem (CID 24629613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).