3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide

C14H13N5O — CID 77045805

IUPAC3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
SMILESCN(Cc1ncn[nH]1)C(=O)C=Cc1cccc(C#N)c1
InChIInChI=1S/C14H13N5O/c1-19(9-13-16-10-17-18-13)14(20)6-5-11-3-2-4-12(7-11)8-15/h2-7,10H,9H2,1H3,(H,16,17,18)
InChIKeyRXDMCHOQXFWDOI-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.35
Rot. Bonds4

About 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide

3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide (PubChem CID 77045805) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
PubChem CID77045805
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
SMILESCN(Cc1ncn[nH]1)C(=O)C=Cc1cccc(C#N)c1
InChIInChI=1S/C14H13N5O/c1-19(9-13-16-10-17-18-13)14(20)6-5-11-3-2-4-12(7-11)8-15/h2-7,10H,9H2,1H3,(H,16,17,18)
InChIKeyRXDMCHOQXFWDOI-UHFFFAOYSA-N
XLogP1.35
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 54885145
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
CID 76947167
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide
CID 56808077
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61012788
4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106997278
3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512231
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64519478
(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide
CID 102684445
6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 64519091

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide (CID 77045805) is 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide is CN(Cc1ncn[nH]1)C(=O)C=Cc1cccc(C#N)c1.
What is the InChIKey of 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The InChIKey is RXDMCHOQXFWDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-19(9-13-16-10-17-18-13)14(20)6-5-11-3-2-4-12(7-11)8-15/h2-7,10H,9H2,1H3,(H,16,17,18).
What are the key properties of 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide has a molecular weight of 267.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 77045805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).