3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

C14H11N5S — CID 668474

IUPAC3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccn1
InChIInChI=1S/C14H11N5S/c20-14-18-17-13(11-6-2-1-3-7-11)19(14)16-10-12-8-4-5-9-15-12/h1-10H,(H,18,20)
InChIKeyRAQVRZAQWSXSBP-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.88
Rot. Bonds3

About 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (PubChem CID 668474) has the molecular formula C14H11N5S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
PubChem CID668474
Molecular FormulaC14H11N5S
Molecular Weight281.34 g/mol
Exact Mass281.07
IUPAC Name3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccn1
InChIInChI=1S/C14H11N5S/c20-14-18-17-13(11-6-2-1-3-7-11)19(14)16-10-12-8-4-5-9-15-12/h1-10H,(H,18,20)
InChIKeyRAQVRZAQWSXSBP-UHFFFAOYSA-N
XLogP2.88
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6858358
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135536560
4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18285193
3-(3-methylphenyl)-4-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520304
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520280
4-[(E)-(4-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859082

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (CID 668474) is 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccn1.
What is the InChIKey of 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is RAQVRZAQWSXSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5S/c20-14-18-17-13(11-6-2-1-3-7-11)19(14)16-10-12-8-4-5-9-15-12/h1-10H,(H,18,20).
What are the key properties of 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 281.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 668474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).