4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione

C14H13N5O2S — CID 936570

IUPAC4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3cnccn3)n[nH]c2=S)c1
InChIInChI=1S/C14H13N5O2S/c1-20-9-3-4-12(21-2)11(7-9)19-13(17-18-14(19)22)10-8-15-5-6-16-10/h3-8H,1-2H3,(H,18,22)
InChIKeyDCDZFMSNLNXGCH-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.40
Rot. Bonds4

About 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione

4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 936570) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID936570
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3cnccn3)n[nH]c2=S)c1
InChIInChI=1S/C14H13N5O2S/c1-20-9-3-4-12(21-2)11(7-9)19-13(17-18-14(19)22)10-8-15-5-6-16-10/h3-8H,1-2H3,(H,18,22)
InChIKeyDCDZFMSNLNXGCH-UHFFFAOYSA-N
XLogP2.40
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-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

4-(4-methoxyphenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 937249
4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 2987743
2,5-Dimethoxy-N-({1-[5-(piperidin-1-YL)-1,3,4-thiadiazol-2-YL]-1H-pyrrol-2-YL}methyl)aniline
CID 16024052
4-(3-methoxyphenyl)-3-[6-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-1H-1,2,4-triazole-5-thione
CID 155536429
4-(2-methoxyphenyl)-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 660927
N-(2,5-dimethoxyphenyl)-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 1213408
4-[3-Methoxyphenyl]-3-thiosemicarbazone 2-acetylpyridine
CID 9604110
4-(2-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 707200
1-(2-methoxyphenyl)-3-[(E)-2-pyridylmethyleneamino]thiourea
CID 9554753
4-(4-methoxyphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 12359322
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
CID 935280
4-(4-ethoxyphenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 16637045

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (CID 936570) is 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(-c3cnccn3)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is DCDZFMSNLNXGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-20-9-3-4-12(21-2)11(7-9)19-13(17-18-14(19)22)10-8-15-5-6-16-10/h3-8H,1-2H3,(H,18,22).
What are the key properties of 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 315.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 936570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).