3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole

C16H18FN5S — CID 87037569

IUPAC3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
SMILESCn1cc(CCCSc2nnc(-c3ccc(F)cc3)n2C)cn1
InChIInChI=1S/C16H18FN5S/c1-21-11-12(10-18-21)4-3-9-23-16-20-19-15(22(16)2)13-5-7-14(17)8-6-13/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyHSKMGFRMSDBZEA-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.08
Rot. Bonds6

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

3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole (PubChem CID 87037569) has the molecular formula C16H18FN5S and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
PubChem CID87037569
Molecular FormulaC16H18FN5S
Molecular Weight331.42 g/mol
Exact Mass331.13
IUPAC Name3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
SMILESCn1cc(CCCSc2nnc(-c3ccc(F)cc3)n2C)cn1
InChIInChI=1S/C16H18FN5S/c1-21-11-12(10-18-21)4-3-9-23-16-20-19-15(22(16)2)13-5-7-14(17)8-6-13/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyHSKMGFRMSDBZEA-UHFFFAOYSA-N
XLogP3.08
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-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

5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476
5-(4-fluorophenyl)-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3-oxazole
CID 78892959
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78764746
1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2083205
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 78812410
3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757471
3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole
CID 87009347
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17384096
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87009317
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 78892705

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole (CID 87037569) is 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole is Cn1cc(CCCSc2nnc(-c3ccc(F)cc3)n2C)cn1.
What is the InChIKey of 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The InChIKey is HSKMGFRMSDBZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5S/c1-21-11-12(10-18-21)4-3-9-23-16-20-19-15(22(16)2)13-5-7-14(17)8-6-13/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole has a molecular weight of 331.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 87037569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).