3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole

C19H15ClFN5S — CID 112771203

IUPAC3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
SMILESCn1cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)cn1
InChIInChI=1S/C19H15ClFN5S/c1-25-11-13(10-22-25)12-27-19-24-23-18(14-6-2-3-7-15(14)20)26(19)17-9-5-4-8-16(17)21/h2-11H,12H2,1H3
InChIKeyWPDAMNGACUGYED-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.75
Rot. Bonds5

About 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole

3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 112771203) has the molecular formula C19H15ClFN5S and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID112771203
Molecular FormulaC19H15ClFN5S
Molecular Weight399.88 g/mol
Exact Mass399.07
IUPAC Name3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
SMILESCn1cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)cn1
InChIInChI=1S/C19H15ClFN5S/c1-25-11-13(10-22-25)12-27-19-24-23-18(14-6-2-3-7-15(14)20)26(19)17-9-5-4-8-16(17)21/h2-11H,12H2,1H3
InChIKeyWPDAMNGACUGYED-UHFFFAOYSA-N
XLogP4.75
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole 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-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793936
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7149655
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908292
3-benzyl-5-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38866660
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 18205319
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7207956
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 1241893
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
3-[3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55997125

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole (CID 112771203) is 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole is Cn1cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)cn1.
What is the InChIKey of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is WPDAMNGACUGYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5S/c1-25-11-13(10-22-25)12-27-19-24-23-18(14-6-2-3-7-15(14)20)26(19)17-9-5-4-8-16(17)21/h2-11H,12H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole?
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 399.88 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 112771203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).