(E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide

C15H17ClN4O — CID 98520243

IUPAC(E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide
SMILESC/C(=C\C(=O)NCCc1nncn1C)c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O/c1-11(12-5-3-4-6-13(12)16)9-15(21)17-8-7-14-19-18-10-20(14)2/h3-6,9-10H,7-8H2,1-2H3,(H,17,21)/b11-9+
InChIKeyWNCSWPRVRMSRLJ-PKNBQFBNSA-N
MW304.78 g/mol
LogP2.23
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide (PubChem CID 98520243) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide
PubChem CID98520243
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide
SMILESC/C(=C\C(=O)NCCc1nncn1C)c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O/c1-11(12-5-3-4-6-13(12)16)9-15(21)17-8-7-14-19-18-10-20(14)2/h3-6,9-10H,7-8H2,1-2H3,(H,17,21)/b11-9+
InChIKeyWNCSWPRVRMSRLJ-PKNBQFBNSA-N
XLogP2.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
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2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide
CID 107029727
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
3-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
CID 63330325
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-indazole-3-carboxamide
CID 63362646
2,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 63330503
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 63330313
5,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 63330415
3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide (CID 98520243) is (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide is C/C(=C\C(=O)NCCc1nncn1C)c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide?
The InChIKey is WNCSWPRVRMSRLJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-11(12-5-3-4-6-13(12)16)9-15(21)17-8-7-14-19-18-10-20(14)2/h3-6,9-10H,7-8H2,1-2H3,(H,17,21)/b11-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide has a molecular weight of 304.78 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide is sourced from PubChem (CID 98520243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).