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

C12H12N6S — CID 61461204

IUPAC4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1CCn1ccnc1
InChIInChI=1S/C12H12N6S/c19-12-16-15-11(10-2-1-3-13-8-10)18(12)7-6-17-5-4-14-9-17/h1-5,8-9H,6-7H2,(H,16,19)
InChIKeyZXVDKMHUHPPYLM-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.90
Rot. Bonds4

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

4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 61461204) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID61461204
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC Name4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1CCn1ccnc1
InChIInChI=1S/C12H12N6S/c19-12-16-15-11(10-2-1-3-13-8-10)18(12)7-6-17-5-4-14-9-17/h1-5,8-9H,6-7H2,(H,16,19)
InChIKeyZXVDKMHUHPPYLM-UHFFFAOYSA-N
XLogP1.90
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 61461204) is 4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1CCn1ccnc1.
What is the InChIKey of 4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXVDKMHUHPPYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c19-12-16-15-11(10-2-1-3-13-8-10)18(12)7-6-17-5-4-14-9-17/h1-5,8-9H,6-7H2,(H,16,19).
What are the key properties of 4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 272.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61461204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).