(E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide

C18H21N5O3 — CID 171752875

IUPAC(E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cc(C(c2nncn2C)C2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O3/c1-19-16(24)7-6-12-8-14(10-15(9-12)23(25)26)17(13-4-3-5-13)18-21-20-11-22(18)2/h6-11,13,17H,3-5H2,1-2H3,(H,19,24)/b7-6+
InChIKeyVWWJGVJDJIKRRD-VOTSOKGWSA-N
MW355.40 g/mol
LogP2.41
Rot. Bonds6

About (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide

(E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide (PubChem CID 171752875) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide
PubChem CID171752875
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cc(C(c2nncn2C)C2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O3/c1-19-16(24)7-6-12-8-14(10-15(9-12)23(25)26)17(13-4-3-5-13)18-21-20-11-22(18)2/h6-11,13,17H,3-5H2,1-2H3,(H,19,24)/b7-6+
InChIKeyVWWJGVJDJIKRRD-VOTSOKGWSA-N
XLogP2.41
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.41
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

3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708
3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 166079560
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
CID 917119
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
N-cyclopropyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylacetamide
CID 75457143
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine
CID 43703015

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide (CID 171752875) is (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1cc(C(c2nncn2C)C2CCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide?
The InChIKey is VWWJGVJDJIKRRD-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-19-16(24)7-6-12-8-14(10-15(9-12)23(25)26)17(13-4-3-5-13)18-21-20-11-22(18)2/h6-11,13,17H,3-5H2,1-2H3,(H,19,24)/b7-6+.
What are the key properties of (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide?
(E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide has a molecular weight of 355.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrophenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 171752875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).