3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole

C18H15ClFN3S — CID 112784613

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1-c1ccccc1F
InChIInChI=1S/C18H15ClFN3S/c1-2-10-23-17(15-8-3-4-9-16(15)20)21-22-18(23)24-12-13-6-5-7-14(19)11-13/h2-9,11H,1,10,12H2
InChIKeyVIQOVAZWOBYNCE-UHFFFAOYSA-N
MW359.86 g/mol
LogP5.22
Rot. Bonds6

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

3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112784613) has the molecular formula C18H15ClFN3S and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID112784613
Molecular FormulaC18H15ClFN3S
Molecular Weight359.86 g/mol
Exact Mass359.07
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1-c1ccccc1F
InChIInChI=1S/C18H15ClFN3S/c1-2-10-23-17(15-8-3-4-9-16(15)20)21-22-18(23)24-12-13-6-5-7-14(19)11-13/h2-9,11H,1,10,12H2
InChIKeyVIQOVAZWOBYNCE-UHFFFAOYSA-N
XLogP5.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-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-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112831300
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19731678
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784520
N-(4-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3977427
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methylimidazo[1,2-a]pyridine
CID 112815310
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19732004
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 2105434

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole (CID 112784613) is 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(Cl)c2)nnc1-c1ccccc1F.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is VIQOVAZWOBYNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3S/c1-2-10-23-17(15-8-3-4-9-16(15)20)21-22-18(23)24-12-13-6-5-7-14(19)11-13/h2-9,11H,1,10,12H2.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 359.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112784613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).