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

C11H11ClN4O2S — CID 104818122

IUPAC(E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCCOc1n[nH]c(NC(=O)/C=C/c2ccc(Cl)s2)n1
InChIInChI=1S/C11H11ClN4O2S/c1-2-18-11-14-10(15-16-11)13-9(17)6-4-7-3-5-8(12)19-7/h3-6H,2H2,1H3,(H2,13,14,15,16,17)/b6-4+
InChIKeyPNUFTGZNLSBDJW-GQCTYLIASA-N
MW298.76 g/mol
LogP2.57
Rot. Bonds5

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

(E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide (PubChem CID 104818122) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
PubChem CID104818122
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCCOc1n[nH]c(NC(=O)/C=C/c2ccc(Cl)s2)n1
InChIInChI=1S/C11H11ClN4O2S/c1-2-18-11-14-10(15-16-11)13-9(17)6-4-7-3-5-8(12)19-7/h3-6H,2H2,1H3,(H2,13,14,15,16,17)/b6-4+
InChIKeyPNUFTGZNLSBDJW-GQCTYLIASA-N
XLogP2.57
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 83090120
(E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619908
5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)thiophene-2-sulfonamide
CID 113456578
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)cyclopropanecarboxamide
CID 104817634
2,3-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817090
4,5-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1-methylpyrrole-2-carboxamide
CID 104817061
ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 24612628
(E)-3-(5-chlorothiophen-2-yl)-N-[1-(4-ethoxyphenyl)ethyl]prop-2-enamide
CID 24612777
2-(3-chlorophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104818243
(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-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 83102269

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide (CID 104818122) is (E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide is CCOc1n[nH]c(NC(=O)/C=C/c2ccc(Cl)s2)n1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide?
The InChIKey is PNUFTGZNLSBDJW-GQCTYLIASA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-2-18-11-14-10(15-16-11)13-9(17)6-4-7-3-5-8(12)19-7/h3-6H,2H2,1H3,(H2,13,14,15,16,17)/b6-4+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide?
(E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide has a molecular weight of 298.76 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide is sourced from PubChem (CID 104818122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).