(E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide

C12H10Cl2N4O2 — CID 83102269

IUPAC(E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCOc1n[nH]c(NC(=O)/C=C/c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H10Cl2N4O2/c1-20-12-16-11(17-18-12)15-10(19)5-2-7-6-8(13)3-4-9(7)14/h2-6H,1H3,(H2,15,16,17,18,19)/b5-2+
InChIKeyJTSYFCMQZUIPGA-GORDUTHDSA-N
MW313.14 g/mol
LogP2.77
Rot. Bonds4

About (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide

(E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide (PubChem CID 83102269) has the molecular formula C12H10Cl2N4O2 and a molecular weight of 313.14 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
PubChem CID83102269
Molecular FormulaC12H10Cl2N4O2
Molecular Weight313.14 g/mol
Exact Mass312.02
IUPAC Name(E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCOc1n[nH]c(NC(=O)/C=C/c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H10Cl2N4O2/c1-20-12-16-11(17-18-12)15-10(19)5-2-7-6-8(13)3-4-9(7)14/h2-6H,1H3,(H2,15,16,17,18,19)/b5-2+
InChIKeyJTSYFCMQZUIPGA-GORDUTHDSA-N
XLogP2.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 83101611
(E)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide
CID 83092558
(E)-3-(2,5-dichlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 55260405
(E)-3-(4-ethoxyphenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 83090120
3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
3-(2-chlorophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 966049
(E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 104818122
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933535
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)furan-3-carboxamide
CID 106688417
3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 868727

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide (CID 83102269) is (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide is COc1n[nH]c(NC(=O)/C=C/c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide?
The InChIKey is JTSYFCMQZUIPGA-GORDUTHDSA-N. The full InChI is InChI=1S/C12H10Cl2N4O2/c1-20-12-16-11(17-18-12)15-10(19)5-2-7-6-8(13)3-4-9(7)14/h2-6H,1H3,(H2,15,16,17,18,19)/b5-2+.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide?
(E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide has a molecular weight of 313.14 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dichlorophenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide is sourced from PubChem (CID 83102269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).