tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C15H16ClN3O2 — CID 58503794

IUPACtert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H16ClN3O2/c1-15(2,3)21-13(20)7-8-19-10-17-14(18-19)11-5-4-6-12(16)9-11/h4-10H,1-3H3/b8-7-
InChIKeyVYXKJDGAVZVZAA-FPLPWBNLSA-N
MW305.77 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503794) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503794
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Nametert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H16ClN3O2/c1-15(2,3)21-13(20)7-8-19-10-17-14(18-19)11-5-4-6-12(16)9-11/h4-10H,1-3H3/b8-7-
InChIKeyVYXKJDGAVZVZAA-FPLPWBNLSA-N
XLogP3.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-isopropyl 3-(3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53359060
propan-2-yl (Z)-3-[3-(4-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385819
(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385919
propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386087
propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386088
azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386183
ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503859
ethyl (E)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89748716
ethyl (Z)-3-[5-(3-chlorophenyl)tetrazol-1-yl]prop-2-enoate
CID 44589690
ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 6474773
3-[3-(3-Chlorophenyl)-1,2,4-triazol-1-yl]propanoic acid
CID 12461549

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503794) is tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is VYXKJDGAVZVZAA-FPLPWBNLSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-15(2,3)21-13(20)7-8-19-10-17-14(18-19)11-5-4-6-12(16)9-11/h4-10H,1-3H3/b8-7-.
What are the key properties of tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 305.77 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).