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

C12H12ClN3S — CID 78763664

IUPAC3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3S/c1-3-8-16-11(14-15-12(16)17-2)9-4-6-10(13)7-5-9/h3-7H,1,8H2,2H3
InChIKeyHPZNDVAWELDOHK-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.51
Rot. Bonds4

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

3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 78763664) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID78763664
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3S/c1-3-8-16-11(14-15-12(16)17-2)9-4-6-10(13)7-5-9/h3-7H,1,8H2,2H3
InChIKeyHPZNDVAWELDOHK-UHFFFAOYSA-N
XLogP3.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.51
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

1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 27805942
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 7869616
3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 2745525
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 17409420
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9340645
(2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7515579
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 112797756

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole (CID 78763664) is 3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SC)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is HPZNDVAWELDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-3-8-16-11(14-15-12(16)17-2)9-4-6-10(13)7-5-9/h3-7H,1,8H2,2H3.
What are the key properties of 3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 265.77 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 78763664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).