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

C13H12ClFN4O — CID 77044373

IUPAC3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)NCCc1ncn[nH]1
InChIInChI=1S/C13H12ClFN4O/c14-10-2-1-3-11(15)9(10)4-5-13(20)16-7-6-12-17-8-18-19-12/h1-5,8H,6-7H2,(H,16,20)(H,17,18,19)
InChIKeyZNLLBXFHIGIUKO-UHFFFAOYSA-N
MW294.72 g/mol
LogP1.97
Rot. Bonds5

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

3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (PubChem CID 77044373) has the molecular formula C13H12ClFN4O and a molecular weight of 294.72 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
PubChem CID77044373
Molecular FormulaC13H12ClFN4O
Molecular Weight294.72 g/mol
Exact Mass294.07
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)NCCc1ncn[nH]1
InChIInChI=1S/C13H12ClFN4O/c14-10-2-1-3-11(15)9(10)4-5-13(20)16-7-6-12-17-8-18-19-12/h1-5,8H,6-7H2,(H,16,20)(H,17,18,19)
InChIKeyZNLLBXFHIGIUKO-UHFFFAOYSA-N
XLogP1.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 51.97
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

3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044250
(E)-3-(2-chloro-6-fluorophenyl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 898247
2-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64548180
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
2-fluoro-6-hydroxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104919903
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834916
3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide
CID 77044382
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
CID 76924418
1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 9153751

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (CID 77044373) is 3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is O=C(C=Cc1c(F)cccc1Cl)NCCc1ncn[nH]1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The InChIKey is ZNLLBXFHIGIUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O/c14-10-2-1-3-11(15)9(10)4-5-13(20)16-7-6-12-17-8-18-19-12/h1-5,8H,6-7H2,(H,16,20)(H,17,18,19).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide has a molecular weight of 294.72 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 77044373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).