(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide

C14H14ClFN4O — CID 58503759

IUPAC(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(F)C(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H14ClFN4O/c1-10(2)20(16)13(21)6-7-19-9-17-14(18-19)11-4-3-5-12(15)8-11/h3-10H,1-2H3/b7-6-
InChIKeyCWTQASMKSDZRBL-SREVYHEPSA-N
MW308.74 g/mol
LogP3.19
Rot. Bonds4

About (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide

(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide (PubChem CID 58503759) has the molecular formula C14H14ClFN4O and a molecular weight of 308.74 g/mol. Its IUPAC name is (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide
PubChem CID58503759
Molecular FormulaC14H14ClFN4O
Molecular Weight308.74 g/mol
Exact Mass308.08
IUPAC Name(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(F)C(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H14ClFN4O/c1-10(2)20(16)13(21)6-7-19-9-17-14(18-19)11-4-3-5-12(15)8-11/h3-10H,1-2H3/b7-6-
InChIKeyCWTQASMKSDZRBL-SREVYHEPSA-N
XLogP3.19
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-isopropyl 3-(3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53359060
(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile
CID 53386028
3-(3-chlorophenyl)-1-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazole
CID 53386133
tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503794
ethyl (E)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89748716
(Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 53386083
ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386344
(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile
CID 58503858
(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide
CID 53385918
tert-butyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385972
ethyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386345
propan-2-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503810

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide (CID 58503759) is (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide is CC(C)N(F)C(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide?
The InChIKey is CWTQASMKSDZRBL-SREVYHEPSA-N. The full InChI is InChI=1S/C14H14ClFN4O/c1-10(2)20(16)13(21)6-7-19-9-17-14(18-19)11-4-3-5-12(15)8-11/h3-10H,1-2H3/b7-6-.
What are the key properties of (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide?
(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide has a molecular weight of 308.74 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 58503759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).