1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole

C20H19F2N5S — CID 17438456

IUPAC1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
SMILESCc1ccc(-c2nnc(SC(C)c3nc4ccccc4n3C(F)F)n2C)cc1
InChIInChI=1S/C20H19F2N5S/c1-12-8-10-14(11-9-12)18-24-25-20(26(18)3)28-13(2)17-23-15-6-4-5-7-16(15)27(17)19(21)22/h4-11,13,19H,1-3H3
InChIKeyYRMDSNNJKMTIHZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP5.39
Rot. Bonds5

About 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole

1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole (PubChem CID 17438456) has the molecular formula C20H19F2N5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
PubChem CID17438456
Molecular FormulaC20H19F2N5S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
SMILESCc1ccc(-c2nnc(SC(C)c3nc4ccccc4n3C(F)F)n2C)cc1
InChIInChI=1S/C20H19F2N5S/c1-12-8-10-14(11-9-12)18-24-25-20(26(18)3)28-13(2)17-23-15-6-4-5-7-16(15)27(17)19(21)22/h4-11,13,19H,1-3H3
InChIKeyYRMDSNNJKMTIHZ-UHFFFAOYSA-N
XLogP5.39
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(difluoromethyl)-2-[(1R)-1-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
CID 51929269
1-(difluoromethyl)-2-[1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]benzimidazole
CID 46601697
3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518810
2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole
CID 46558362
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 2551331
1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
CID 51878865
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864384
(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]propan-1-amine
CID 41088280
1-(difluoromethyl)-2-phenylbenzimidazole
CID 91167618
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole?
The IUPAC name of 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole (CID 17438456) is 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole?
The canonical SMILES for 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole is Cc1ccc(-c2nnc(SC(C)c3nc4ccccc4n3C(F)F)n2C)cc1.
What is the InChIKey of 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole?
The InChIKey is YRMDSNNJKMTIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5S/c1-12-8-10-14(11-9-12)18-24-25-20(26(18)3)28-13(2)17-23-15-6-4-5-7-16(15)27(17)19(21)22/h4-11,13,19H,1-3H3.
What are the key properties of 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole?
1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole has a molecular weight of 399.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole is sourced from PubChem (CID 17438456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).