propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate

C15H16ClN3O2 — CID 90194213

IUPACpropan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate
SMILESCC(C)OC(=O)C/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H16ClN3O2/c1-11(2)21-14(20)7-4-8-19-10-17-15(18-19)12-5-3-6-13(16)9-12/h3-6,8-11H,7H2,1-2H3/b8-4-
InChIKeyAOEVRUFQBGISLN-YWEYNIOJSA-N
MW305.77 g/mol
LogP3.41
Rot. Bonds5

About propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate

propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate (PubChem CID 90194213) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate
PubChem CID90194213
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Namepropan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate
SMILESCC(C)OC(=O)C/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H16ClN3O2/c1-11(2)21-14(20)7-4-8-19-10-17-15(18-19)12-5-3-6-13(16)9-12/h3-6,8-11H,7H2,1-2H3/b8-4-
InChIKeyAOEVRUFQBGISLN-YWEYNIOJSA-N
XLogP3.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal
CID 88906657
cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)
CID 157485357
(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 53385625
tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate
CID 66996904
piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 123656046
propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385969
(Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid
CID 174677218
3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 77417500
propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997022
5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate
CID 158156087
propan-2-yl 2-(3-chlorophenyl)sulfinylacetate
CID 62647010
N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline
CID 151468834

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate?
The IUPAC name of propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate (CID 90194213) is propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate.
What is the SMILES notation for propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate?
The canonical SMILES for propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate is CC(C)OC(=O)C/C=C\n1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate?
The InChIKey is AOEVRUFQBGISLN-YWEYNIOJSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-11(2)21-14(20)7-4-8-19-10-17-15(18-19)12-5-3-6-13(16)9-12/h3-6,8-11H,7H2,1-2H3/b8-4-.
What are the key properties of propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate?
propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate has a molecular weight of 305.77 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate is sourced from PubChem (CID 90194213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).