3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole

C14H16ClN3S — CID 60603452

IUPAC3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCCc1ccccc1Cl
InChIInChI=1S/C14H16ClN3S/c1-3-9-18-11(2)16-17-14(18)19-10-8-12-6-4-5-7-13(12)15/h3-7H,1,8-10H2,2H3
InChIKeyBNZOBOXBCAAUPB-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.76
Rot. Bonds6

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

3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 60603452) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID60603452
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCCc1ccccc1Cl
InChIInChI=1S/C14H16ClN3S/c1-3-9-18-11(2)16-17-14(18)19-10-8-12-6-4-5-7-13(12)15/h3-7H,1,8-10H2,2H3
InChIKeyBNZOBOXBCAAUPB-UHFFFAOYSA-N
XLogP3.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.76
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-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635983
4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2451950
1-(3,4-dichlorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764227
3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096172
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634675
N-methyl-N-[(2-methylphenyl)methyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764189
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17136467

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole (CID 60603452) is 3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(C)nnc1SCCc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is BNZOBOXBCAAUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-3-9-18-11(2)16-17-14(18)19-10-8-12-6-4-5-7-13(12)15/h3-7H,1,8-10H2,2H3.
What are the key properties of 3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 293.82 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 60603452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).