4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione

C10H19N3S — CID 102906694

IUPAC4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(Cn1cn[nH]c1=S)C(C)C
InChIInChI=1S/C10H19N3S/c1-7(2)9(8(3)4)5-13-6-11-12-10(13)14/h6-9H,5H2,1-4H3,(H,12,14)
InChIKeyIXIMGTJZWVCPGQ-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.87
Rot. Bonds4

About 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione

4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 102906694) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione
PubChem CID102906694
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(Cn1cn[nH]c1=S)C(C)C
InChIInChI=1S/C10H19N3S/c1-7(2)9(8(3)4)5-13-6-11-12-10(13)14/h6-9H,5H2,1-4H3,(H,12,14)
InChIKeyIXIMGTJZWVCPGQ-UHFFFAOYSA-N
XLogP2.87
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione 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 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione (CID 102906694) is 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione is CC(C)C(Cn1cn[nH]c1=S)C(C)C.
What is the InChIKey of 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IXIMGTJZWVCPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-7(2)9(8(3)4)5-13-6-11-12-10(13)14/h6-9H,5H2,1-4H3,(H,12,14).
What are the key properties of 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione?
4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 213.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102906694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).