1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol

C18H17ClN4O — CID 76899928

IUPAC1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(Cl)cc1)C1(c2ccccn2)CC1
InChIInChI=1S/C18H17ClN4O/c19-15-6-4-14(5-7-15)18(24,11-23-13-20-12-22-23)17(8-9-17)16-3-1-2-10-21-16/h1-7,10,12-13,24H,8-9,11H2
InChIKeyGUSBHEMDCLIZNH-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.95
Rot. Bonds5

About 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol

1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 76899928) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID76899928
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(Cl)cc1)C1(c2ccccn2)CC1
InChIInChI=1S/C18H17ClN4O/c19-15-6-4-14(5-7-15)18(24,11-23-13-20-12-22-23)17(8-9-17)16-3-1-2-10-21-16/h1-7,10,12-13,24H,8-9,11H2
InChIKeyGUSBHEMDCLIZNH-UHFFFAOYSA-N
XLogP2.95
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol (CID 76899928) is 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)(c1ccc(Cl)cc1)C1(c2ccccn2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is GUSBHEMDCLIZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-15-6-4-14(5-7-15)18(24,11-23-13-20-12-22-23)17(8-9-17)16-3-1-2-10-21-16/h1-7,10,12-13,24H,8-9,11H2.
What are the key properties of 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol?
1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 340.81 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 76899928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).