(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C12H10N4O3 — CID 170428429

IUPAC(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1n[nH]nc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O3/c1-8-12(14-15-13-8)11(17)6-5-9-3-2-4-10(7-9)16(18)19/h2-7H,1H3,(H,13,14,15)/b6-5+
InChIKeyFRPWQBBGMBBIGG-AATRIKPKSA-N
MW258.24 g/mol
LogP1.92
Rot. Bonds4

About (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 170428429) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID170428429
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1n[nH]nc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O3/c1-8-12(14-15-13-8)11(17)6-5-9-3-2-4-10(7-9)16(18)19/h2-7H,1H3,(H,13,14,15)/b6-5+
InChIKeyFRPWQBBGMBBIGG-AATRIKPKSA-N
XLogP1.92
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 9213008
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
CID 4162863
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 170428429) is (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one is Cc1n[nH]nc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is FRPWQBBGMBBIGG-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-8-12(14-15-13-8)11(17)6-5-9-3-2-4-10(7-9)16(18)19/h2-7H,1H3,(H,13,14,15)/b6-5+.
What are the key properties of (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 258.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 170428429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).