4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C14H13N5OS — CID 62991408

IUPAC4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cn2c(-c3ccncc3)n[nH]c2=S)cn1
InChIInChI=1S/C14H13N5OS/c1-20-12-3-2-10(8-16-12)9-19-13(17-18-14(19)21)11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,18,21)
InChIKeyOXVCEKBJHPDOQG-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.45
Rot. Bonds4

About 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62991408) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID62991408
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cn2c(-c3ccncc3)n[nH]c2=S)cn1
InChIInChI=1S/C14H13N5OS/c1-20-12-3-2-10(8-16-12)9-19-13(17-18-14(19)21)11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,18,21)
InChIKeyOXVCEKBJHPDOQG-UHFFFAOYSA-N
XLogP2.45
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 2208380
3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5351082
4-(2-methoxy-5-methylphenyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 970083
4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6866864
5-(phenoxymethyl)-4-[(4-pyridinylmethylene)amino]-4H-1,2,4-triazole-3-thiol
CID 6886716
4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6880451
4-(2-methoxyphenyl)-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 660927
5-(phenoxymethyl)-4-[(3-pyridinylmethylene)amino]-4H-1,2,4-triazole-3-thiol
CID 6867204
4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6880586
(2E)-N-(4-methoxybenzyl)-2-(pyridin-4-ylmethylidene)hydrazinecarbothioamide
CID 9616586
4-(2-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 707200
4-(4-methoxyphenyl)-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol
CID 723525

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 62991408) is 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is COc1ccc(Cn2c(-c3ccncc3)n[nH]c2=S)cn1.
What is the InChIKey of 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is OXVCEKBJHPDOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-20-12-3-2-10(8-16-12)9-19-13(17-18-14(19)21)11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 299.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62991408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).