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

C8H16N4OS — CID 64808203

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol
SMILESCNC(CO)CSc1nnc(C)n1C
InChIInChI=1S/C8H16N4OS/c1-6-10-11-8(12(6)3)14-5-7(4-13)9-2/h7,9,13H,4-5H2,1-3H3
InChIKeyAEOVQSWKZWELGR-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.20
Rot. Bonds5

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol (PubChem CID 64808203) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol
PubChem CID64808203
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol
SMILESCNC(CO)CSc1nnc(C)n1C
InChIInChI=1S/C8H16N4OS/c1-6-10-11-8(12(6)3)14-5-7(4-13)9-2/h7,9,13H,4-5H2,1-3H3
InChIKeyAEOVQSWKZWELGR-UHFFFAOYSA-N
XLogP-0.20
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine
CID 106808403
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 1451146
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
CID 113449522
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine
CID 63515508
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166
1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
CID 64626032
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine
CID 63516151
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
CID 63465494
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol
CID 64806963
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine
CID 63404886
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol
CID 64806328
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide
CID 64560177

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol (CID 64808203) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol is CNC(CO)CSc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol?
The InChIKey is AEOVQSWKZWELGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-6-10-11-8(12(6)3)14-5-7(4-13)9-2/h7,9,13H,4-5H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol has a molecular weight of 216.31 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol is sourced from PubChem (CID 64808203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).