3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene

C16H18N4S — CID 143981946

IUPAC3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene
SMILESCn1c(N)n[nH]c1=S.c1ccc2c(C3CC3)cccc2c1
InChIInChI=1S/C13H12.C3H6N4S/c1-2-6-12-10(4-1)5-3-7-13(12)11-8-9-11;1-7-2(4)5-6-3(7)8/h1-7,11H,8-9H2;1H3,(H2,4,5)(H,6,8)
InChIKeyKGVXBMPTTPTTNG-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.78
Rot. Bonds1

About 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene

3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene (PubChem CID 143981946) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene.

Molecular Properties

Compound Name3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene
PubChem CID143981946
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene
SMILESCn1c(N)n[nH]c1=S.c1ccc2c(C3CC3)cccc2c1
InChIInChI=1S/C13H12.C3H6N4S/c1-2-6-12-10(4-1)5-3-7-13(12)11-8-9-11;1-7-2(4)5-6-3(7)8/h1-7,11H,8-9H2;1H3,(H2,4,5)(H,6,8)
InChIKeyKGVXBMPTTPTTNG-UHFFFAOYSA-N
XLogP3.78
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene?
The IUPAC name of 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene (CID 143981946) is 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene.
What is the SMILES notation for 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene?
The canonical SMILES for 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene is Cn1c(N)n[nH]c1=S.c1ccc2c(C3CC3)cccc2c1.
What is the InChIKey of 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene?
The InChIKey is KGVXBMPTTPTTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C3H6N4S/c1-2-6-12-10(4-1)5-3-7-13(12)11-8-9-11;1-7-2(4)5-6-3(7)8/h1-7,11H,8-9H2;1H3,(H2,4,5)(H,6,8).
What are the key properties of 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene?
3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene has a molecular weight of 298.42 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-1H-1,2,4-triazole-5-thione;1-cyclopropylnaphthalene is sourced from PubChem (CID 143981946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).