6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol

C12H24N4OS — CID 64806328

IUPAC6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol
SMILESCNC(C)(CO)CCCCSc1nnc(C)n1C
InChIInChI=1S/C12H24N4OS/c1-10-14-15-11(16(10)4)18-8-6-5-7-12(2,9-17)13-3/h13,17H,5-9H2,1-4H3
InChIKeyKFVBERDEGVWHBV-UHFFFAOYSA-N
MW272.42 g/mol
LogP1.36
Rot. Bonds8

About 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol (PubChem CID 64806328) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol
PubChem CID64806328
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol
SMILESCNC(C)(CO)CCCCSc1nnc(C)n1C
InChIInChI=1S/C12H24N4OS/c1-10-14-15-11(16(10)4)18-8-6-5-7-12(2,9-17)13-3/h13,17H,5-9H2,1-4H3
InChIKeyKFVBERDEGVWHBV-UHFFFAOYSA-N
XLogP1.36
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol 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 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol?
The IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol (CID 64806328) is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol.
What is the SMILES notation for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol?
The canonical SMILES for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol is CNC(C)(CO)CCCCSc1nnc(C)n1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol?
The InChIKey is KFVBERDEGVWHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-10-14-15-11(16(10)4)18-8-6-5-7-12(2,9-17)13-3/h13,17H,5-9H2,1-4H3.
What are the key properties of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol?
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol has a molecular weight of 272.42 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol is sourced from PubChem (CID 64806328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).