(E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

C14H17N5O — CID 115344130

IUPAC(E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESCn1cnnc1CCNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C14H17N5O/c1-19-10-17-18-13(19)7-8-16-14(20)6-5-11-3-2-4-12(15)9-11/h2-6,9-10H,7-8,15H2,1H3,(H,16,20)/b6-5+
InChIKeyFYRXEHLINFSHAZ-AATRIKPKSA-N
MW271.32 g/mol
LogP0.77
Rot. Bonds5

About (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

(E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (PubChem CID 115344130) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
PubChem CID115344130
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name(E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESCn1cnnc1CCNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C14H17N5O/c1-19-10-17-18-13(19)7-8-16-14(20)6-5-11-3-2-4-12(15)9-11/h2-6,9-10H,7-8,15H2,1H3,(H,16,20)/b6-5+
InChIKeyFYRXEHLINFSHAZ-AATRIKPKSA-N
XLogP0.77
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
(E)-3-(3-aminophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 106047459
(E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide
CID 106416857
(E)-3-(3-aminophenyl)-N-[2-(furan-2-yl)ethyl]prop-2-enamide
CID 115342852
3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 171139386
(E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide
CID 98520243
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775
(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
CID 106236667
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 63330742
(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 107641908

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (CID 115344130) is (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is Cn1cnnc1CCNC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is FYRXEHLINFSHAZ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17N5O/c1-19-10-17-18-13(19)7-8-16-14(20)6-5-11-3-2-4-12(15)9-11/h2-6,9-10H,7-8,15H2,1H3,(H,16,20)/b6-5+.
What are the key properties of (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
(E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 271.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 115344130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).