3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C12H13N3OS — CID 764321

IUPAC3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C12H13N3OS/c1-3-8-15-11(13-14-12(15)17)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3,(H,14,17)
InChIKeyMVQQXNAKPPUALI-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.80
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 764321) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID764321
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C12H13N3OS/c1-3-8-15-11(13-14-12(15)17)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3,(H,14,17)
InChIKeyMVQQXNAKPPUALI-UHFFFAOYSA-N
XLogP2.80
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thiol
CID 689101
4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
4-amino-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 782156
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 823320
4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 854615
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 764321) is 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MVQQXNAKPPUALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-3-8-15-11(13-14-12(15)17)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3,(H,14,17).
What are the key properties of 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 247.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).