2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate

C13H15ClN6O2 — CID 70527557

IUPAC2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
SMILESO.OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN6O.H2O/c14-12-3-1-11(2-4-12)13(21,5-19-9-15-7-17-19)6-20-10-16-8-18-20;/h1-4,7-10,21H,5-6H2;1H2
InChIKeySWXMKIBCOHQBJD-UHFFFAOYSA-N
MW322.76 g/mol
LogP0.29
Rot. Bonds5

About 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate

2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate (PubChem CID 70527557) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
PubChem CID70527557
Molecular FormulaC13H15ClN6O2
Molecular Weight322.76 g/mol
Exact Mass322.09
IUPAC Name2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
SMILESO.OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN6O.H2O/c14-12-3-1-11(2-4-12)13(21,5-19-9-15-7-17-19)6-20-10-16-8-18-20;/h1-4,7-10,21H,5-6H2;1H2
InChIKeySWXMKIBCOHQBJD-UHFFFAOYSA-N
XLogP0.29
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70447957
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
1-(4-chlorophenyl)-2-(4-phenylphenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 22905746
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
CID 11233774
CID 19086797
CID 19086797
1-(4-chlorophenyl)-1-[1-(hydroxymethyl)cyclopropyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 14994823
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 15096584
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate?
The IUPAC name of 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate (CID 70527557) is 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate is O.OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate?
The InChIKey is SWXMKIBCOHQBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O.H2O/c14-12-3-1-11(2-4-12)13(21,5-19-9-15-7-17-19)6-20-10-16-8-18-20;/h1-4,7-10,21H,5-6H2;1H2.
What are the key properties of 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate?
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate has a molecular weight of 322.76 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate is sourced from PubChem (CID 70527557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).