(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide

C12H11N5O3 — CID 171107622

IUPAC(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
SMILESCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)n1cncn1
InChIInChI=1S/C12H11N5O3/c1-13-12(18)11(16-8-14-7-15-16)6-9-3-2-4-10(5-9)17(19)20/h2-8H,1H3,(H,13,18)/b11-6-
InChIKeyVPFHSVGYXCUQSP-WDZFZDKYSA-N
MW273.25 g/mol
LogP0.93
Rot. Bonds4

About (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide

(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide (PubChem CID 171107622) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
PubChem CID171107622
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
SMILESCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)n1cncn1
InChIInChI=1S/C12H11N5O3/c1-13-12(18)11(16-8-14-7-15-16)6-9-3-2-4-10(5-9)17(19)20/h2-8H,1H3,(H,13,18)/b11-6-
InChIKeyVPFHSVGYXCUQSP-WDZFZDKYSA-N
XLogP0.93
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 2817394
5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 3114842
(E)-2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 6232705
2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926309
1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole
CID 10492403
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one
CID 168937962
4-methoxy-N-[(Z)-3-(methylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2891522
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
3-methylsulfonyl-4-(3-nitrophenyl)-2-oxobut-3-enal
CID 88798037
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856

Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide (CID 171107622) is (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide is CNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)n1cncn1.
What is the InChIKey of (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide?
The InChIKey is VPFHSVGYXCUQSP-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-13-12(18)11(16-8-14-7-15-16)6-9-3-2-4-10(5-9)17(19)20/h2-8H,1H3,(H,13,18)/b11-6-.
What are the key properties of (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide?
(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide has a molecular weight of 273.25 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide is sourced from PubChem (CID 171107622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).