3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C15H13N5OS — CID 6886716

IUPAC3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccncc1
InChIInChI=1S/C15H13N5OS/c22-15-19-18-14(11-21-13-4-2-1-3-5-13)20(15)17-10-12-6-8-16-9-7-12/h1-10H,11H2,(H,19,22)/b17-10+
InChIKeyIPERPVOPRRYREB-LICLKQGHSA-N
MW311.37 g/mol
LogP2.80
Rot. Bonds5

About 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6886716) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6886716
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccncc1
InChIInChI=1S/C15H13N5OS/c22-15-19-18-14(11-21-13-4-2-1-3-5-13)20(15)17-10-12-6-8-16-9-7-12/h1-10H,11H2,(H,19,22)/b17-10+
InChIKeyIPERPVOPRRYREB-LICLKQGHSA-N
XLogP2.80
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5351082
Benzaldehyde, 4-ethoxy-, 2-(2-pyridinyl)hydrazone
CID 5340073
(2E)-N-(4-ethoxybenzyl)-2-(pyridin-4-ylmethylidene)hydrazinecarbothioamide
CID 6885198
4-(2-methoxy-5-methylphenyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 970083
4-{[(5-methyl-2-furyl)methylene]amino}-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6858305
4-{[3-(2-furyl)-2-propen-1-ylidene]amino}-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6866495
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
(2E)-N-[4-(propan-2-yloxy)benzyl]-2-(pyridin-3-ylmethylidene)hydrazinecarbothioamide
CID 6883061
(2E)-N-(4-ethoxybenzyl)-2-(pyridin-3-ylmethylidene)hydrazinecarbothioamide
CID 6884165
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)-4H-1,2,4-triazole-3-thiol
CID 660927

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 6886716) is 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccncc1.
What is the InChIKey of 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IPERPVOPRRYREB-LICLKQGHSA-N. The full InChI is InChI=1S/C15H13N5OS/c22-15-19-18-14(11-21-13-4-2-1-3-5-13)20(15)17-10-12-6-8-16-9-7-12/h1-10H,11H2,(H,19,22)/b17-10+.
What are the key properties of 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 311.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6886716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).