1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

C6H10ClN3OS — CID 104602645

IUPAC1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCn1ncnc1SCC(O)CCl
InChIInChI=1S/C6H10ClN3OS/c1-10-6(8-4-9-10)12-3-5(11)2-7/h4-5,11H,2-3H2,1H3
InChIKeyWGWAOQASPAWTNA-UHFFFAOYSA-N
MW207.69 g/mol
LogP0.51
Rot. Bonds4

About 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 104602645) has the molecular formula C6H10ClN3OS and a molecular weight of 207.69 g/mol. Its IUPAC name is 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID104602645
Molecular FormulaC6H10ClN3OS
Molecular Weight207.69 g/mol
Exact Mass207.02
IUPAC Name1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCn1ncnc1SCC(O)CCl
InChIInChI=1S/C6H10ClN3OS/c1-10-6(8-4-9-10)12-3-5(11)2-7/h4-5,11H,2-3H2,1H3
InChIKeyWGWAOQASPAWTNA-UHFFFAOYSA-N
XLogP0.51
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.69
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-piperazin-1-ylpropan-2-ol
CID 104603692
1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264136
5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
CID 104602649
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602579
1-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 107511553
N-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604673
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine
CID 104604645
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 104604682
ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603828

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 104602645) is 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is Cn1ncnc1SCC(O)CCl.
What is the InChIKey of 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is WGWAOQASPAWTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3OS/c1-10-6(8-4-9-10)12-3-5(11)2-7/h4-5,11H,2-3H2,1H3.
What are the key properties of 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 207.69 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 104602645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).