(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal

C12H11N3O — CID 25323162

IUPAC(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
SMILESO=C/C=C\c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H11N3O/c16-8-4-7-12-10-15(14-13-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/b7-4-
InChIKeyYEPPFGWFEMTAPG-DAXSKMNVSA-N
MW213.24 g/mol
LogP1.54
Rot. Bonds4

About (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal

(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal (PubChem CID 25323162) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
PubChem CID25323162
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
SMILESO=C/C=C\c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H11N3O/c16-8-4-7-12-10-15(14-13-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/b7-4-
InChIKeyYEPPFGWFEMTAPG-DAXSKMNVSA-N
XLogP1.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]hydroxylamine
CID 7130902
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-N-methylaniline
CID 9350632
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline
CID 9211953
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-hydroxybenzamide
CID 9212475
(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 24503428
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-methylfuran-3-carboxamide
CID 9231287
3-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9238289

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal?
The IUPAC name of (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal (CID 25323162) is (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal.
What is the SMILES notation for (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal?
The canonical SMILES for (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal is O=C/C=C\c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal?
The InChIKey is YEPPFGWFEMTAPG-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H11N3O/c16-8-4-7-12-10-15(14-13-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/b7-4-.
What are the key properties of (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal?
(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal has a molecular weight of 213.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzyltriazol-4-yl)prop-2-enal is sourced from PubChem (CID 25323162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).