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

C14H14N6O2 — CID 108840848

IUPAC(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2ncn[nH]2)cc1
InChIInChI=1S/C14H14N6O2/c1-22-12-4-2-10(3-5-12)7-16-13(21)11(6-15)8-17-14-18-9-19-20-14/h2-5,8-9H,7H2,1H3,(H,16,21)(H2,17,18,19,20)/b11-8-
InChIKeyWYNYSFKPASHYBI-FLIBITNWSA-N
MW298.31 g/mol
LogP0.95
Rot. Bonds6

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

(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (PubChem CID 108840848) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
PubChem CID108840848
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2ncn[nH]2)cc1
InChIInChI=1S/C14H14N6O2/c1-22-12-4-2-10(3-5-12)7-16-13(21)11(6-15)8-17-14-18-9-19-20-14/h2-5,8-9H,7H2,1H3,(H,16,21)(H2,17,18,19,20)/b11-8-
InChIKeyWYNYSFKPASHYBI-FLIBITNWSA-N
XLogP0.95
TPSA115.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108855710
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108815180
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840691
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108840824
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108840637
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840740
(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108842324

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (CID 108840848) is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\Nc2ncn[nH]2)cc1.
What is the InChIKey of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The InChIKey is WYNYSFKPASHYBI-FLIBITNWSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-22-12-4-2-10(3-5-12)7-16-13(21)11(6-15)8-17-14-18-9-19-20-14/h2-5,8-9H,7H2,1H3,(H,16,21)(H2,17,18,19,20)/b11-8-.
What are the key properties of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide has a molecular weight of 298.31 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is sourced from PubChem (CID 108840848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).