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

C14H12N4OS — CID 707200

IUPAC4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C14H12N4OS/c1-19-12-5-3-2-4-11(12)18-13(16-17-14(18)20)10-6-8-15-9-7-10/h2-9H,1H3,(H,17,20)
InChIKeyRVWPJKAQKQFWMU-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.00
Rot. Bonds3

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

4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 707200) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID707200
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C14H12N4OS/c1-19-12-5-3-2-4-11(12)18-13(16-17-14(18)20)10-6-8-15-9-7-10/h2-9H,1H3,(H,17,20)
InChIKeyRVWPJKAQKQFWMU-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'}

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Related Compounds

1-(4-methoxyphenyl)-3-[(E)-2-pyridylmethyleneamino]thiourea
CID 9554754
3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5351082
1-(2-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699991
4-(2,5-dimethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
CID 936570
1-(2-Methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 5494335
4-(4-methoxyphenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 937249
1-[(E)-(2-methoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
CID 9560801
4-(2-methoxy-5-methylphenyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 970083
N-(2-methoxy-5-methylphenyl)-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 971208
CID 3005719
CID 3005719
4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6866864
5-(phenoxymethyl)-4-[(2-pyridinylmethylene)amino]-4H-1,2,4-triazole-3-thiol
CID 6869156

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 707200) is 4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RVWPJKAQKQFWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-19-12-5-3-2-4-11(12)18-13(16-17-14(18)20)10-6-8-15-9-7-10/h2-9H,1H3,(H,17,20).
What are the key properties of 4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2-methoxyphenyl)-3-pyridin-4-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 4-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 707200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).