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

C19H24ClN3S — CID 17383533

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CC2CCCCC2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C19H24ClN3S/c1-2-12-23-18(13-15-8-4-3-5-9-15)21-22-19(23)24-14-16-10-6-7-11-17(16)20/h2,6-7,10-11,15H,1,3-5,8-9,12-14H2
InChIKeyQWAHKPJYZDGNTO-UHFFFAOYSA-N
MW361.94 g/mol
LogP5.53
Rot. Bonds7

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

3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17383533) has the molecular formula C19H24ClN3S and a molecular weight of 361.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID17383533
Molecular FormulaC19H24ClN3S
Molecular Weight361.94 g/mol
Exact Mass361.14
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CC2CCCCC2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C19H24ClN3S/c1-2-12-23-18(13-15-8-4-3-5-9-15)21-22-19(23)24-14-16-10-6-7-11-17(16)20/h2,6-7,10-11,15H,1,3-5,8-9,12-14H2
InChIKeyQWAHKPJYZDGNTO-UHFFFAOYSA-N
XLogP5.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.94
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole (CID 17383533) is 3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CC2CCCCC2)nnc1SCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is QWAHKPJYZDGNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3S/c1-2-12-23-18(13-15-8-4-3-5-9-15)21-22-19(23)24-14-16-10-6-7-11-17(16)20/h2,6-7,10-11,15H,1,3-5,8-9,12-14H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 361.94 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17383533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).