(Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one

C14H13ClN4O — CID 53386083

IUPAC(Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)N1CCC1
InChIInChI=1S/C14H13ClN4O/c15-12-4-1-3-11(9-12)14-16-10-19(17-14)8-5-13(20)18-6-2-7-18/h1,3-5,8-10H,2,6-7H2/b8-5-
InChIKeyNTQHQDQUJOAGJT-YVMONPNESA-N
MW288.74 g/mol
LogP2.30
Rot. Bonds3

About (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one

(Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 53386083) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
PubChem CID53386083
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name(Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)N1CCC1
InChIInChI=1S/C14H13ClN4O/c15-12-4-1-3-11(9-12)14-16-10-19(17-14)8-5-13(20)18-6-2-7-18/h1,3-5,8-10H,2,6-7H2/b8-5-
InChIKeyNTQHQDQUJOAGJT-YVMONPNESA-N
XLogP2.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 53386083) is (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one is O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)N1CCC1.
What is the InChIKey of (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?
The InChIKey is NTQHQDQUJOAGJT-YVMONPNESA-N. The full InChI is InChI=1S/C14H13ClN4O/c15-12-4-1-3-11(9-12)14-16-10-19(17-14)8-5-13(20)18-6-2-7-18/h1,3-5,8-10H,2,6-7H2/b8-5-.
What are the key properties of (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?
(Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 288.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53386083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).