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

C14H17N3S — CID 39959102

IUPAC3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1SCc1cc(C)cc(C)c1
InChIInChI=1S/C14H17N3S/c1-4-5-17-10-15-16-14(17)18-9-13-7-11(2)6-12(3)8-13/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyFNJMAZCFYDQFEU-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.37
Rot. Bonds5

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

3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 39959102) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID39959102
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1SCc1cc(C)cc(C)c1
InChIInChI=1S/C14H17N3S/c1-4-5-17-10-15-16-14(17)18-9-13-7-11(2)6-12(3)8-13/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyFNJMAZCFYDQFEU-UHFFFAOYSA-N
XLogP3.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.37
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-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
CID 47068541
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8006384
N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9374304
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 32547372
5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661676
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
N,N-dimethyl-2-[[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 9374358
4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole
CID 60607039
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 6465462
1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47008011
3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 138047122
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24571963

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 39959102) is 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1cnnc1SCc1cc(C)cc(C)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is FNJMAZCFYDQFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-4-5-17-10-15-16-14(17)18-9-13-7-11(2)6-12(3)8-13/h4,6-8,10H,1,5,9H2,2-3H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 259.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 39959102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).