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

C13H11N5O — CID 54885145

IUPAC(E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C13H11N5O/c14-7-11-3-1-2-10(6-11)4-5-13(19)15-8-12-16-9-17-18-12/h1-6,9H,8H2,(H,15,19)(H,16,17,18)/b5-4+
InChIKeyPRUGMJXVLAEWQN-SNAWJCMRSA-N
MW253.27 g/mol
LogP1.01
Rot. Bonds4

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

(E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide (PubChem CID 54885145) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
PubChem CID54885145
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC Name(E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C13H11N5O/c14-7-11-3-1-2-10(6-11)4-5-13(19)15-8-12-16-9-17-18-12/h1-6,9H,8H2,(H,15,19)(H,16,17,18)/b5-4+
InChIKeyPRUGMJXVLAEWQN-SNAWJCMRSA-N
XLogP1.01
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 77045805
2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43465441
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
(E)-3-(furan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 60982798
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
(E)-3-(3-cyanophenyl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 39931408
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
(E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 54885197
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
2-(4-cyanophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884862
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide (CID 54885145) is (E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide is N#Cc1cccc(/C=C/C(=O)NCc2ncn[nH]2)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The InChIKey is PRUGMJXVLAEWQN-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H11N5O/c14-7-11-3-1-2-10(6-11)4-5-13(19)15-8-12-16-9-17-18-12/h1-6,9H,8H2,(H,15,19)(H,16,17,18)/b5-4+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide has a molecular weight of 253.27 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 54885145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).