1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol

C13H17N3O3 — CID 13491628

IUPAC1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOC(OC)C(O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C13H17N3O3/c1-18-12(19-2)13(17,8-16-10-14-9-15-16)11-6-4-3-5-7-11/h3-7,9-10,12,17H,8H2,1-2H3
InChIKeyRRXUVRJDEAZYIG-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.78
Rot. Bonds6

About 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol

1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 13491628) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID13491628
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOC(OC)C(O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C13H17N3O3/c1-18-12(19-2)13(17,8-16-10-14-9-15-16)11-6-4-3-5-7-11/h3-7,9-10,12,17H,8H2,1-2H3
InChIKeyRRXUVRJDEAZYIG-UHFFFAOYSA-N
XLogP0.78
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-1,2-diphenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 150440123
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
1,2-bis(4-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13391690
(1S)-1-phenyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)ethanol
CID 40634096
2-phenyl-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 13236903
3,3-dimethoxy-2-phenylpropane-1,2-diol
CID 91279250
(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol
CID 10744649
1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole
CID 139796626
(2R,3R)-3-amino-2-(2-fluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10658310
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpentan-2-ol
CID 139941557
1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70351077
(2R,3R)-2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-(triazol-2-yl)butan-2-ol
CID 10313850

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 13491628) is 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol is COC(OC)C(O)(Cn1cncn1)c1ccccc1.
What is the InChIKey of 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is RRXUVRJDEAZYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-18-12(19-2)13(17,8-16-10-14-9-15-16)11-6-4-3-5-7-11/h3-7,9-10,12,17H,8H2,1-2H3.
What are the key properties of 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol?
1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 263.30 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 13491628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).