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

C14H14N6O3 — CID 108815180

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ncn[nH]2)cc1OC
InChIInChI=1S/C14H14N6O3/c1-22-11-4-3-10(5-12(11)23-2)19-13(21)9(6-15)7-16-14-17-8-18-20-14/h3-5,7-8H,1-2H3,(H,19,21)(H2,16,17,18,20)/b9-7-
InChIKeyUPBYGBPCMIVNQZ-CLFYSBASSA-N
MW314.31 g/mol
LogP1.28
Rot. Bonds6

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

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (PubChem CID 108815180) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
PubChem CID108815180
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ncn[nH]2)cc1OC
InChIInChI=1S/C14H14N6O3/c1-22-11-4-3-10(5-12(11)23-2)19-13(21)9(6-15)7-16-14-17-8-18-20-14/h3-5,7-8H,1-2H3,(H,19,21)(H2,16,17,18,20)/b9-7-
InChIKeyUPBYGBPCMIVNQZ-CLFYSBASSA-N
XLogP1.28
TPSA124.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108851985
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108855710
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
CID 108851617
(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851244
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
CID 108815262
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
CID 108814989
(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-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108815253
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108815017

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (CID 108815180) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\Nc2ncn[nH]2)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The InChIKey is UPBYGBPCMIVNQZ-CLFYSBASSA-N. The full InChI is InChI=1S/C14H14N6O3/c1-22-11-4-3-10(5-12(11)23-2)19-13(21)9(6-15)7-16-14-17-8-18-20-14/h3-5,7-8H,1-2H3,(H,19,21)(H2,16,17,18,20)/b9-7-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide has a molecular weight of 314.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is sourced from PubChem (CID 108815180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).