(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide

C15H16N6O — CID 108851244

IUPAC(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\Nc2ncn[nH]2)c(C)c1
InChIInChI=1S/C15H16N6O/c1-9-4-10(2)13(11(3)5-9)20-14(22)12(6-16)7-17-15-18-8-19-21-15/h4-5,7-8H,1-3H3,(H,20,22)(H2,17,18,19,21)/b12-7-
InChIKeyPJSXQXLROVDXLE-GHXNOFRVSA-N
MW296.33 g/mol
LogP2.19
Rot. Bonds4

About (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 108851244) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID108851244
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\Nc2ncn[nH]2)c(C)c1
InChIInChI=1S/C15H16N6O/c1-9-4-10(2)13(11(3)5-9)20-14(22)12(6-16)7-17-15-18-8-19-21-15/h4-5,7-8H,1-3H3,(H,20,22)(H2,17,18,19,21)/b12-7-
InChIKeyPJSXQXLROVDXLE-GHXNOFRVSA-N
XLogP2.19
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.19
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-(2,4,6-trimethylphenyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108850125
(Z)-2-cyano-N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108851985
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108815180
(Z)-2-cyano-3-(ethylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851162
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108855710
(Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108834527
methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
CID 108851617
(Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108862748
4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid
CID 108851027
(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822998
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108853845
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 108851244) is (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C(C#N)=C\Nc2ncn[nH]2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is PJSXQXLROVDXLE-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H16N6O/c1-9-4-10(2)13(11(3)5-9)20-14(22)12(6-16)7-17-15-18-8-19-21-15/h4-5,7-8H,1-3H3,(H,20,22)(H2,17,18,19,21)/b12-7-.
What are the key properties of (Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 296.33 g/mol, XLogP of 2.19, 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-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108851244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).