(E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C18H20N4O3 — CID 25053516

IUPAC(E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(CC2CCCCC2)nn1
InChIInChI=1S/C18H20N4O3/c23-18(11-8-14-6-9-16(10-7-14)22(24)25)17-13-21(20-19-17)12-15-4-2-1-3-5-15/h6-11,13,15H,1-5,12H2/b11-8+
InChIKeyROTCCCLUIDMNNB-DHZHZOJOSA-N
MW340.38 g/mol
LogP3.66
Rot. Bonds6

About (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 25053516) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID25053516
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(CC2CCCCC2)nn1
InChIInChI=1S/C18H20N4O3/c23-18(11-8-14-6-9-16(10-7-14)22(24)25)17-13-21(20-19-17)12-15-4-2-1-3-5-15/h6-11,13,15H,1-5,12H2/b11-8+
InChIKeyROTCCCLUIDMNNB-DHZHZOJOSA-N
XLogP3.66
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
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

(E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one
CID 25053515
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate
CID 139195253
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 81482577
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345737

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 25053516) is (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(CC2CCCCC2)nn1.
What is the InChIKey of (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is ROTCCCLUIDMNNB-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(11-8-14-6-9-16(10-7-14)22(24)25)17-13-21(20-19-17)12-15-4-2-1-3-5-15/h6-11,13,15H,1-5,12H2/b11-8+.
What are the key properties of (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 340.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 25053516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).