(Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide

C18H12ClF3N4O — CID 166220560

IUPAC(Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide
SMILESO=C(/C=C(/c1ccc(Cl)cc1)C(F)(F)F)Nc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C18H12ClF3N4O/c19-13-6-4-11(5-7-13)15(18(20,21)22)9-16(27)25-14-3-1-2-12(8-14)17-23-10-24-26-17/h1-10H,(H,25,27)(H,23,24,26)/b15-9-
InChIKeyWAJOGEHXANDYDE-DHDCSXOGSA-N
MW392.77 g/mol
LogP4.71
Rot. Bonds4

About (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide

(Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide (PubChem CID 166220560) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide
PubChem CID166220560
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name(Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide
SMILESO=C(/C=C(/c1ccc(Cl)cc1)C(F)(F)F)Nc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C18H12ClF3N4O/c19-13-6-4-11(5-7-13)15(18(20,21)22)9-16(27)25-14-3-1-2-12(8-14)17-23-10-24-26-17/h1-10H,(H,25,27)(H,23,24,26)/b15-9-
InChIKeyWAJOGEHXANDYDE-DHDCSXOGSA-N
XLogP4.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 54.71
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

2,3,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 136512861
N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-2-carboxamide
CID 136525639
N-[2-(4-chlorophenoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 166192461
(2S)-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]propanamide
CID 129381815
2-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 136525651
3-(methoxymethyl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 136525641
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide
CID 110272456
4-methoxy-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]benzamide
CID 22479828
tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate
CID 86815500
3-hydroxy-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]propanamide
CID 142662883
5-morpholin-4-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-3-carboxamide
CID 138989510
5-methyl-1-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrazole-4-carboxamide
CID 136525797

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide?
The IUPAC name of (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide (CID 166220560) is (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide is O=C(/C=C(/c1ccc(Cl)cc1)C(F)(F)F)Nc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide?
The InChIKey is WAJOGEHXANDYDE-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c19-13-6-4-11(5-7-13)15(18(20,21)22)9-16(27)25-14-3-1-2-12(8-14)17-23-10-24-26-17/h1-10H,(H,25,27)(H,23,24,26)/b15-9-.
What are the key properties of (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide?
(Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide has a molecular weight of 392.77 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]but-2-enamide is sourced from PubChem (CID 166220560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).