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

C25H22F2N6S — CID 16625040

IUPAC1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCC(C)c1ccccc1-n1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1cccnc1
InChIInChI=1S/C25H22F2N6S/c1-16(2)18-9-3-5-11-20(18)33-23(17-8-7-13-28-14-17)30-31-25(33)34-15-22-29-19-10-4-6-12-21(19)32(22)24(26)27/h3-14,16,24H,15H2,1-2H3
InChIKeyPPRVZHWMPNBQSS-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.49
Rot. Bonds7

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

1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (PubChem CID 16625040) has the molecular formula C25H22F2N6S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
PubChem CID16625040
Molecular FormulaC25H22F2N6S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCC(C)c1ccccc1-n1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1cccnc1
InChIInChI=1S/C25H22F2N6S/c1-16(2)18-9-3-5-11-20(18)33-23(17-8-7-13-28-14-17)30-31-25(33)34-15-22-29-19-10-4-6-12-21(19)32(22)24(26)27/h3-14,16,24H,15H2,1-2H3
InChIKeyPPRVZHWMPNBQSS-UHFFFAOYSA-N
XLogP6.49
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]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

3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 16578584
3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 46678753
3-(2-methoxyphenyl)-5-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 41298253
1-(difluoromethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625311
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877
N-(4-hydroxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27913214
1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 38862892
7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16526517
1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 112796180
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111
3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42884704
N-phenyl-N-propan-2-yl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2346902

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The IUPAC name of 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (CID 16625040) is 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is CC(C)c1ccccc1-n1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1cccnc1.
What is the InChIKey of 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The InChIKey is PPRVZHWMPNBQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6S/c1-16(2)18-9-3-5-11-20(18)33-23(17-8-7-13-28-14-17)30-31-25(33)34-15-22-29-19-10-4-6-12-21(19)32(22)24(26)27/h3-14,16,24H,15H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole has a molecular weight of 476.56 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is sourced from PubChem (CID 16625040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).