2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol

C6H11N3OS — CID 163456117

IUPAC2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCSC(C)(O)Cn1cncn1
InChIInChI=1S/C6H11N3OS/c1-6(10,11-2)3-9-5-7-4-8-9/h4-5,10H,3H2,1-2H3
InChIKeyBKPXXMJBDFIRBK-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.35
Rot. Bonds3

About 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol

2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 163456117) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID163456117
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCSC(C)(O)Cn1cncn1
InChIInChI=1S/C6H11N3OS/c1-6(10,11-2)3-9-5-7-4-8-9/h4-5,10H,3H2,1-2H3
InChIKeyBKPXXMJBDFIRBK-UHFFFAOYSA-N
XLogP0.35
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 19870499
3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol
CID 22645501
1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole
CID 23574302
2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 71112963
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
(NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
CID 88747139
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839
1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 66854163
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 118524666
1-(4-iodophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 58149518
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol (CID 163456117) is 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol is CSC(C)(O)Cn1cncn1.
What is the InChIKey of 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is BKPXXMJBDFIRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-6(10,11-2)3-9-5-7-4-8-9/h4-5,10H,3H2,1-2H3.
What are the key properties of 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol?
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 173.24 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 163456117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).