(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C13H9F3N6O — CID 108822998

IUPAC(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ncn[nH]1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)9-3-1-2-4-10(9)21-11(23)8(5-17)6-18-12-19-7-20-22-12/h1-4,6-7H,(H,21,23)(H2,18,19,20,22)/b8-6-
InChIKeyPJGOKRWLSXBXIK-VURMDHGXSA-N
MW322.25 g/mol
LogP2.28
Rot. Bonds4

About (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108822998) has the molecular formula C13H9F3N6O and a molecular weight of 322.25 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108822998
Molecular FormulaC13H9F3N6O
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ncn[nH]1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)9-3-1-2-4-10(9)21-11(23)8(5-17)6-18-12-19-7-20-22-12/h1-4,6-7H,(H,21,23)(H2,18,19,20,22)/b8-6-
InChIKeyPJGOKRWLSXBXIK-VURMDHGXSA-N
XLogP2.28
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
CID 108851617
(Z)-2-cyano-N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108851985
(Z)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide
CID 108822992
(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823121
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108850125
(Z)-2-cyano-3-(cycloheptylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823015
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823064
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822853
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108853845

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 108822998) is (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/Nc1ncn[nH]1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PJGOKRWLSXBXIK-VURMDHGXSA-N. The full InChI is InChI=1S/C13H9F3N6O/c14-13(15,16)9-3-1-2-4-10(9)21-11(23)8(5-17)6-18-12-19-7-20-22-12/h1-4,6-7H,(H,21,23)(H2,18,19,20,22)/b8-6-.
What are the key properties of (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 322.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108822998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).