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

C13H18N4S — CID 63002641

IUPAC4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCCn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C13H18N4S/c1-10(2)6-5-9-17-12(15-16-13(17)18)11-7-3-4-8-14-11/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,18)
InChIKeyZSGVSUPBLXEFIE-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.44
Rot. Bonds5

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

4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 63002641) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID63002641
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCCn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C13H18N4S/c1-10(2)6-5-9-17-12(15-16-13(17)18)11-7-3-4-8-14-11/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,18)
InChIKeyZSGVSUPBLXEFIE-UHFFFAOYSA-N
XLogP3.44
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 63002641) is 4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is CC(C)CCCn1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of 4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZSGVSUPBLXEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10(2)6-5-9-17-12(15-16-13(17)18)11-7-3-4-8-14-11/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,18).
What are the key properties of 4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 262.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63002641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).