[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride

C18H18ClN3O2 — CID 134693458

IUPAC[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
SMILESCl.O=C(Cc1ccccc1)OC(Cn1cncn1)c1ccccc1
InChIInChI=1S/C18H17N3O2.ClH/c22-18(11-15-7-3-1-4-8-15)23-17(12-21-14-19-13-20-21)16-9-5-2-6-10-16;/h1-10,13-14,17H,11-12H2;1H
InChIKeyKDCJNESAAPAQJL-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.23
Rot. Bonds6

About [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride

[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride (PubChem CID 134693458) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
PubChem CID134693458
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
SMILESCl.O=C(Cc1ccccc1)OC(Cn1cncn1)c1ccccc1
InChIInChI=1S/C18H17N3O2.ClH/c22-18(11-15-7-3-1-4-8-15)23-17(12-21-14-19-13-20-21)16-9-5-2-6-10-16;/h1-10,13-14,17H,11-12H2;1H
InChIKeyKDCJNESAAPAQJL-UHFFFAOYSA-N
XLogP3.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 63073894
2,4-diphenyl-1,5-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 174783039
1-phenylpropyl 2-phenylacetate
CID 59360641
[2-(diethylamino)-1-phenylethyl] 2-phenylacetate;hydrochloride
CID 23615535
1-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19849797
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
1-phenylpropyl 2-pyridin-4-ylacetate
CID 11780100
[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6S)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
CID 97318900
[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
CID 97318897
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 78903839
4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25141499
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935

Frequently Asked Questions

What is the IUPAC name of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride?
The IUPAC name of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride (CID 134693458) is [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride.
What is the SMILES notation for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride?
The canonical SMILES for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride is Cl.O=C(Cc1ccccc1)OC(Cn1cncn1)c1ccccc1.
What is the InChIKey of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride?
The InChIKey is KDCJNESAAPAQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.ClH/c22-18(11-15-7-3-1-4-8-15)23-17(12-21-14-19-13-20-21)16-9-5-2-6-10-16;/h1-10,13-14,17H,11-12H2;1H.
What are the key properties of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride?
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride has a molecular weight of 343.81 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride is sourced from PubChem (CID 134693458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).