3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol

C13H14ClN3O2 — CID 118560094

IUPAC3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol
SMILESOc1ccc(C(O)(Cn2cncn2)C2CC2)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2/c14-12-5-10(18)3-4-11(12)13(19,9-1-2-9)6-17-8-15-7-16-17/h3-5,7-9,18-19H,1-2,6H2
InChIKeyDTMSWZGJKACAMX-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.93
Rot. Bonds4

About 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol

3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol (PubChem CID 118560094) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol.

Molecular Properties

Compound Name3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol
PubChem CID118560094
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol
SMILESOc1ccc(C(O)(Cn2cncn2)C2CC2)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2/c14-12-5-10(18)3-4-11(12)13(19,9-1-2-9)6-17-8-15-7-16-17/h3-5,7-9,18-19H,1-2,6H2
InChIKeyDTMSWZGJKACAMX-UHFFFAOYSA-N
XLogP1.93
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol with MolForge

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Related Compounds

3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 160590223
1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 118528634
1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90241007
1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90242659
(1R)-1-(2,4-dichlorophenyl)-1-[(2R)-thiolan-2-yl]-2-(1,2,4-triazol-1-yl)ethanol
CID 14667252
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90239553
3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
1-(cyclohexylmethylamino)-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 18957976
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
1-(2-chlorophenyl)-2-cyclopropyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 163284355
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
CID 71259003
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol?
The IUPAC name of 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol (CID 118560094) is 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol.
What is the SMILES notation for 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol?
The canonical SMILES for 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol is Oc1ccc(C(O)(Cn2cncn2)C2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol?
The InChIKey is DTMSWZGJKACAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-12-5-10(18)3-4-11(12)13(19,9-1-2-9)6-17-8-15-7-16-17/h3-5,7-9,18-19H,1-2,6H2.
What are the key properties of 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol?
3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol has a molecular weight of 279.73 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol is sourced from PubChem (CID 118560094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).