(Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

C19H16F2N4O — CID 94104778

IUPAC(Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C\c1c(F)cccc1F)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H16F2N4O/c20-17-2-1-3-18(21)16(17)8-9-19(26)23-10-14-4-6-15(7-5-14)11-25-13-22-12-24-25/h1-9,12-13H,10-11H2,(H,23,26)/b9-8-
InChIKeyJAUUXTUYJAWOAH-HJWRWDBZSA-N
MW354.36 g/mol
LogP2.93
Rot. Bonds6

About (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

(Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 94104778) has the molecular formula C19H16F2N4O and a molecular weight of 354.36 g/mol. Its IUPAC name is (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID94104778
Molecular FormulaC19H16F2N4O
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name(Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C\c1c(F)cccc1F)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H16F2N4O/c20-17-2-1-3-18(21)16(17)8-9-19(26)23-10-14-4-6-15(7-5-14)11-25-13-22-12-24-25/h1-9,12-13H,10-11H2,(H,23,26)/b9-8-
InChIKeyJAUUXTUYJAWOAH-HJWRWDBZSA-N
XLogP2.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 94104778) is (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C\c1c(F)cccc1F)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is JAUUXTUYJAWOAH-HJWRWDBZSA-N. The full InChI is InChI=1S/C19H16F2N4O/c20-17-2-1-3-18(21)16(17)8-9-19(26)23-10-14-4-6-15(7-5-14)11-25-13-22-12-24-25/h1-9,12-13H,10-11H2,(H,23,26)/b9-8-.
What are the key properties of (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 354.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 94104778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).