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

C18H16ClN3S — CID 3962310

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C18H16ClN3S/c1-2-12-22-17(15-6-4-3-5-7-15)20-21-18(22)23-13-14-8-10-16(19)11-9-14/h2-11H,1,12-13H2
InChIKeyONOPGQXQXDIKHV-UHFFFAOYSA-N
MW341.87 g/mol
LogP5.08
Rot. Bonds6

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

3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 3962310) has the molecular formula C18H16ClN3S and a molecular weight of 341.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID3962310
Molecular FormulaC18H16ClN3S
Molecular Weight341.87 g/mol
Exact Mass341.08
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C18H16ClN3S/c1-2-12-22-17(15-6-4-3-5-7-15)20-21-18(22)23-13-14-8-10-16(19)11-9-14/h2-11H,1,12-13H2
InChIKeyONOPGQXQXDIKHV-UHFFFAOYSA-N
XLogP5.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.87
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3892653
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 112797756
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302957
3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724843
4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78606101
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 37056227
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole (CID 3962310) is 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is ONOPGQXQXDIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3S/c1-2-12-22-17(15-6-4-3-5-7-15)20-21-18(22)23-13-14-8-10-16(19)11-9-14/h2-11H,1,12-13H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 341.87 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 3962310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).