4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H15N3OS — CID 26435609

IUPAC4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(C(C)C)n[nH]c2=S)c1
InChIInChI=1S/C12H15N3OS/c1-8(2)11-13-14-12(17)15(11)9-5-4-6-10(7-9)16-3/h4-8H,1-3H3,(H,14,17)
InChIKeyCEJDDNOCLMLOAQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.06
Rot. Bonds3

About 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 26435609) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID26435609
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(C(C)C)n[nH]c2=S)c1
InChIInChI=1S/C12H15N3OS/c1-8(2)11-13-14-12(17)15(11)9-5-4-6-10(7-9)16-3/h4-8H,1-3H3,(H,14,17)
InChIKeyCEJDDNOCLMLOAQ-UHFFFAOYSA-N
XLogP3.06
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 26435609) is 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is COc1cccc(-n2c(C(C)C)n[nH]c2=S)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is CEJDDNOCLMLOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8(2)11-13-14-12(17)15(11)9-5-4-6-10(7-9)16-3/h4-8H,1-3H3,(H,14,17).
What are the key properties of 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 249.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 26435609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).