1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol

C6H8ClF2N3O — CID 112575167

IUPAC1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
SMILESCn1ncnc1CC(O)C(F)(F)Cl
InChIInChI=1S/C6H8ClF2N3O/c1-12-5(10-3-11-12)2-4(13)6(7,8)9/h3-4,13H,2H2,1H3
InChIKeySSEUHIVQONTAHF-UHFFFAOYSA-N
MW211.60 g/mol
LogP0.55
Rot. Bonds3

About 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol

1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol (PubChem CID 112575167) has the molecular formula C6H8ClF2N3O and a molecular weight of 211.60 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
PubChem CID112575167
Molecular FormulaC6H8ClF2N3O
Molecular Weight211.60 g/mol
Exact Mass211.03
IUPAC Name1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
SMILESCn1ncnc1CC(O)C(F)(F)Cl
InChIInChI=1S/C6H8ClF2N3O/c1-12-5(10-3-11-12)2-4(13)6(7,8)9/h3-4,13H,2H2,1H3
InChIKeySSEUHIVQONTAHF-UHFFFAOYSA-N
XLogP0.55
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylamino)-3-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 79061531
3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 79064254
1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 112575472
2-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 112562610
4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
CID 103311493
1-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-yloxypropan-2-ol
CID 105107171
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
1-chloro-1,1-difluoro-3-(1-methylbenzimidazol-2-yl)propan-2-ol
CID 112575265
1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol
CID 114529850
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 104997860
1-(2-methyl-1,2,4-triazol-3-yl)-3-propylhexan-2-amine
CID 104997891
1-(3-chloro-2-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 103443585

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol?
The IUPAC name of 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol (CID 112575167) is 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol?
The canonical SMILES for 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol is Cn1ncnc1CC(O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol?
The InChIKey is SSEUHIVQONTAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF2N3O/c1-12-5(10-3-11-12)2-4(13)6(7,8)9/h3-4,13H,2H2,1H3.
What are the key properties of 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol?
1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol has a molecular weight of 211.60 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol is sourced from PubChem (CID 112575167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).