(E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C17H12F3N5O — CID 30806009

IUPAC(E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(-n2cncn2)nc1
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)13-4-1-12(2-5-13)3-8-16(26)24-14-6-7-15(22-9-14)25-11-21-10-23-25/h1-11H,(H,24,26)/b8-3+
InChIKeyXZHLMRZPAVLYNR-FPYGCLRLSA-N
MW359.31 g/mol
LogP3.33
Rot. Bonds4

About (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 30806009) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID30806009
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name(E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(-n2cncn2)nc1
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)13-4-1-12(2-5-13)3-8-16(26)24-14-6-7-15(22-9-14)25-11-21-10-23-25/h1-11H,(H,24,26)/b8-3+
InChIKeyXZHLMRZPAVLYNR-FPYGCLRLSA-N
XLogP3.33
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 126810225
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
(E)-N-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957160
6-methyl-4-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 37055018
5-oxo-5-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]pentanoic acid
CID 60941239
2-methyl-N-[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]propanamide
CID 26679746
1-[(2R)-2-hydroxy-2-methylbutyl]-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
CID 94815212
N-(3,3-dimethylbutyl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 62951127
3-[[(E)-2-phenylethenyl]sulfonylamino]-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
CID 30854792
4-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 25344012

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 30806009) is (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(-n2cncn2)nc1.
What is the InChIKey of (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XZHLMRZPAVLYNR-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H12F3N5O/c18-17(19,20)13-4-1-12(2-5-13)3-8-16(26)24-14-6-7-15(22-9-14)25-11-21-10-23-25/h1-11H,(H,24,26)/b8-3+.
What are the key properties of (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 359.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 30806009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).