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

C14H12N4OS — CID 5311680

IUPAC3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2cccnc2)cc1
InChIInChI=1S/C14H12N4OS/c1-19-12-6-4-10(5-7-12)13-16-17-14(20)18(13)11-3-2-8-15-9-11/h2-9H,1H3,(H,17,20)
InChIKeyNPWRXOGFWLAFKG-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.00
Rot. Bonds3

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

3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 5311680) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID5311680
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2cccnc2)cc1
InChIInChI=1S/C14H12N4OS/c1-19-12-6-4-10(5-7-12)13-16-17-14(20)18(13)11-3-2-8-15-9-11/h2-9H,1H3,(H,17,20)
InChIKeyNPWRXOGFWLAFKG-UHFFFAOYSA-N
XLogP3.00
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62871359
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 712741
4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 156612654
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 2038222
4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 107622235

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 5311680) is 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2-c2cccnc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is NPWRXOGFWLAFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-19-12-6-4-10(5-7-12)13-16-17-14(20)18(13)11-3-2-8-15-9-11/h2-9H,1H3,(H,17,20).
What are the key properties of 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 284.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5311680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).