(E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide

C16H13ClN4OS — CID 122245696

IUPAC(E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1cn(-c2cccs2)nn1
InChIInChI=1S/C16H13ClN4OS/c17-14-5-2-1-4-12(14)7-8-15(22)18-10-13-11-21(20-19-13)16-6-3-9-23-16/h1-9,11H,10H2,(H,18,22)/b8-7+
InChIKeyOMFPKQMDIQKCEU-BQYQJAHWSA-N
MW344.83 g/mol
LogP3.31
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide (PubChem CID 122245696) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide
PubChem CID122245696
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1cn(-c2cccs2)nn1
InChIInChI=1S/C16H13ClN4OS/c17-14-5-2-1-4-12(14)7-8-15(22)18-10-13-11-21(20-19-13)16-6-3-9-23-16/h1-9,11H,10H2,(H,18,22)/b8-7+
InChIKeyOMFPKQMDIQKCEU-BQYQJAHWSA-N
XLogP3.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide
CID 126851390
(E)-3-(2-chlorophenyl)-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]prop-2-enamide
CID 91625800
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19331002
(E)-3-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19328842
3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide
CID 4925365
2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457459
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9142549
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 19290554
2-(4-chlorophenoxy)-2-methyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide
CID 122245681
N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
CID 4087423
2-phenyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]triazole-4-carboxamide
CID 122245691

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide (CID 122245696) is (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCc1cn(-c2cccs2)nn1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide?
The InChIKey is OMFPKQMDIQKCEU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c17-14-5-2-1-4-12(14)7-8-15(22)18-10-13-11-21(20-19-13)16-6-3-9-23-16/h1-9,11H,10H2,(H,18,22)/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide has a molecular weight of 344.83 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 122245696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).