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

C23H19N7O2S2 — CID 155536429

IUPAC4-(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
SMILESCOc1cccc(-n2c(-c3ccc(-c4n[nH]c(=S)n4-c4cccc(OC)c4)nc3)n[nH]c2=S)c1
InChIInChI=1S/C23H19N7O2S2/c1-31-17-7-3-5-15(11-17)29-20(25-27-22(29)33)14-9-10-19(24-13-14)21-26-28-23(34)30(21)16-6-4-8-18(12-16)32-2/h3-13H,1-2H3,(H,27,33)(H,28,34)
InChIKeySAKDXGPEQIMGCY-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.92
Rot. Bonds6

About 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

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 (PubChem CID 155536429) has the molecular formula C23H19N7O2S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID155536429
Molecular FormulaC23H19N7O2S2
Molecular Weight489.59 g/mol
Exact Mass489.10
IUPAC Name4-(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
SMILESCOc1cccc(-n2c(-c3ccc(-c4n[nH]c(=S)n4-c4cccc(OC)c4)nc3)n[nH]c2=S)c1
InChIInChI=1S/C23H19N7O2S2/c1-31-17-7-3-5-15(11-17)29-20(25-27-22(29)33)14-9-10-19(24-13-14)21-26-28-23(34)30(21)16-6-4-8-18(12-16)32-2/h3-13H,1-2H3,(H,27,33)(H,28,34)
InChIKeySAKDXGPEQIMGCY-UHFFFAOYSA-N
XLogP4.92
TPSA98.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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4-(4-methoxyphenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 937249
4-(2,3-Dihydro-1,4-benzodioxin-6-YL)-5-(pyridin-3-YL)-1,2,4-triazole-3-thiol
CID 3163673
N'-(3-methoxyphenyl)-N-(4-methylbenzyl)-N-(pyridin-2-ylmethyl)thiourea
CID 3412902
3-methoxy-N-[[6-[(3-methoxyanilino)methyl]-3-pyridinyl]methyl]aniline
CID 155522746
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
3-Methoxy-N-({1-[5-(4-methylpiperidin-1-YL)-1,3,4-thiadiazol-2-YL]-1H-pyrrol-2-YL}methyl)aniline
CID 16023999
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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-n2c(-c3ccc(-c4n[nH]c(=S)n4-c4cccc(OC)c4)nc3)n[nH]c2=S)c1.
What is the InChIKey of 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?
The InChIKey is SAKDXGPEQIMGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2S2/c1-31-17-7-3-5-15(11-17)29-20(25-27-22(29)33)14-9-10-19(24-13-14)21-26-28-23(34)30(21)16-6-4-8-18(12-16)32-2/h3-13H,1-2H3,(H,27,33)(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 489.59 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155536429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).