(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide

C19H17FN4O3 — CID 60613312

IUPAC(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc(NC(=O)/C=C/c3ccc(F)cc3)n[nH]2)c(OC)c1
InChIInChI=1S/C19H17FN4O3/c1-26-14-8-9-15(16(11-14)27-2)18-22-19(24-23-18)21-17(25)10-5-12-3-6-13(20)7-4-12/h3-11H,1-2H3,(H2,21,22,23,24,25)/b10-5+
InChIKeyVLPRWRKCDZZXDK-BJMVGYQFSA-N
MW368.37 g/mol
LogP3.28
Rot. Bonds6

About (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 60613312) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID60613312
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc(NC(=O)/C=C/c3ccc(F)cc3)n[nH]2)c(OC)c1
InChIInChI=1S/C19H17FN4O3/c1-26-14-8-9-15(16(11-14)27-2)18-22-19(24-23-18)21-17(25)10-5-12-3-6-13(20)7-4-12/h3-11H,1-2H3,(H2,21,22,23,24,25)/b10-5+
InChIKeyVLPRWRKCDZZXDK-BJMVGYQFSA-N
XLogP3.28
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.28
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-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide
CID 60613261
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
CID 51098448
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide
CID 122146782
(E)-N-[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55850056
(E)-N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7770255
4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565120
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
(E)-N-(2-acetamido-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 60576782
N-(2-bromo-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76943432
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide
CID 60611003
(E)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1011282
N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76890361

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 60613312) is (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide is COc1ccc(-c2nc(NC(=O)/C=C/c3ccc(F)cc3)n[nH]2)c(OC)c1.
What is the InChIKey of (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is VLPRWRKCDZZXDK-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-26-14-8-9-15(16(11-14)27-2)18-22-19(24-23-18)21-17(25)10-5-12-3-6-13(20)7-4-12/h3-11H,1-2H3,(H2,21,22,23,24,25)/b10-5+.
What are the key properties of (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 368.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 60613312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).