(E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide

C22H22N4O — CID 46520257

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NC1CCCc2ccccc21
InChIInChI=1S/C22H22N4O/c27-22(23-21-12-6-10-18-9-4-5-11-20(18)21)14-13-19-16-26(25-24-19)15-17-7-2-1-3-8-17/h1-5,7-9,11,13-14,16,21H,6,10,12,15H2,(H,23,27)/b14-13+
InChIKeyWDFHLJDDHURBPT-BUHFOSPRSA-N
MW358.45 g/mol
LogP3.53
Rot. Bonds5

About (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide (PubChem CID 46520257) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
PubChem CID46520257
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NC1CCCc2ccccc21
InChIInChI=1S/C22H22N4O/c27-22(23-21-12-6-10-18-9-4-5-11-20(18)21)14-13-19-16-26(25-24-19)15-17-7-2-1-3-8-17/h1-5,7-9,11,13-14,16,21H,6,10,12,15H2,(H,23,27)/b14-13+
InChIKeyWDFHLJDDHURBPT-BUHFOSPRSA-N
XLogP3.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.53
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

N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9092555
(E)-3-quinolin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 8893313
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(2-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 7919796
2-(4-benzylpiperazin-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2409448
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
2-(4-benzylpiperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4268448
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
2-(1-benzylimidazol-2-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9267998
2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16618239
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide (CID 46520257) is (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)NC1CCCc2ccccc21.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide?
The InChIKey is WDFHLJDDHURBPT-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H22N4O/c27-22(23-21-12-6-10-18-9-4-5-11-20(18)21)14-13-19-16-26(25-24-19)15-17-7-2-1-3-8-17/h1-5,7-9,11,13-14,16,21H,6,10,12,15H2,(H,23,27)/b14-13+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide has a molecular weight of 358.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 46520257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).