1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide

C16H16ClN5O3 — CID 126766298

IUPAC1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1C=CC(=O)N1CC(n2cc(C(N)=O)nn2)C1
InChIInChI=1S/C16H16ClN5O3/c1-25-14-4-3-11(17)6-10(14)2-5-15(23)21-7-12(8-21)22-9-13(16(18)24)19-20-22/h2-6,9,12H,7-8H2,1H3,(H2,18,24)
InChIKeyXTRIUMYBWHQUQI-UHFFFAOYSA-N
MW361.79 g/mol
LogP1.14
Rot. Bonds5

About 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide

1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide (PubChem CID 126766298) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
PubChem CID126766298
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1C=CC(=O)N1CC(n2cc(C(N)=O)nn2)C1
InChIInChI=1S/C16H16ClN5O3/c1-25-14-4-3-11(17)6-10(14)2-5-15(23)21-7-12(8-21)22-9-13(16(18)24)19-20-22/h2-6,9,12H,7-8H2,1H3,(H2,18,24)
InChIKeyXTRIUMYBWHQUQI-UHFFFAOYSA-N
XLogP1.14
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(5-chloro-2-propan-2-yloxybenzoyl)azetidin-3-yl]triazole-4-carboxamide
CID 75473329
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 56819172
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
CID 75473324
3-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1H-indole-5-carboxamide
CID 75450677
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one
CID 121154804
(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 94589862
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055065
(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 51218594
3-(5-chloro-2-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 55875127

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide (CID 126766298) is 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide is COc1ccc(Cl)cc1C=CC(=O)N1CC(n2cc(C(N)=O)nn2)C1.
What is the InChIKey of 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide?
The InChIKey is XTRIUMYBWHQUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-25-14-4-3-11(17)6-10(14)2-5-15(23)21-7-12(8-21)22-9-13(16(18)24)19-20-22/h2-6,9,12H,7-8H2,1H3,(H2,18,24).
What are the key properties of 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide?
1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide has a molecular weight of 361.79 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 126766298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).