(E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide

C13H12Cl2N4O — CID 103716201

IUPAC(E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1c(Cl)cccc1Cl)c1ncn[nH]1
InChIInChI=1S/C13H12Cl2N4O/c1-8(13-16-7-17-19-13)18-12(20)6-5-9-10(14)3-2-4-11(9)15/h2-8H,1H3,(H,18,20)(H,16,17,19)/b6-5+
InChIKeyVSEQAWAYPQXQKQ-AATRIKPKSA-N
MW311.17 g/mol
LogP3.00
Rot. Bonds4

About (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide

(E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (PubChem CID 103716201) has the molecular formula C13H12Cl2N4O and a molecular weight of 311.17 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
PubChem CID103716201
Molecular FormulaC13H12Cl2N4O
Molecular Weight311.17 g/mol
Exact Mass310.04
IUPAC Name(E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1c(Cl)cccc1Cl)c1ncn[nH]1
InChIInChI=1S/C13H12Cl2N4O/c1-8(13-16-7-17-19-13)18-12(20)6-5-9-10(14)3-2-4-11(9)15/h2-8H,1H3,(H,18,20)(H,16,17,19)/b6-5+
InChIKeyVSEQAWAYPQXQKQ-AATRIKPKSA-N
XLogP3.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 586663
N-[(2S)-1-(2,6-dichlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propanamide
CID 97061088
3-[(1S)-1-(2,5-dichlorophenyl)ethyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 137995992
trans-(1S,2S)-2-(3-chlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 164632710
(E)-3-(4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 54884705
(E)-3-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 54885091
(E)-3-(2-chloro-6-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 54885095
(E)-3-(2-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 54885138
(E)-3-(3-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 54885148
3-(3-chloro-4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide
CID 77044288
3-(3-chloro-4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044350
3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044373

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (CID 103716201) is (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1c(Cl)cccc1Cl)c1ncn[nH]1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The InChIKey is VSEQAWAYPQXQKQ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12Cl2N4O/c1-8(13-16-7-17-19-13)18-12(20)6-5-9-10(14)3-2-4-11(9)15/h2-8H,1H3,(H,18,20)(H,16,17,19)/b6-5+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
(E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide has a molecular weight of 311.17 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 103716201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).