2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide

C17H21N5O3 — CID 56783745

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H21N5O3/c23-16(11-21-12-19-17(20-21)22(24)25)18-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2,(H,18,23)
InChIKeyRFLXGTKDABKMMY-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.28
Rot. Bonds6

About 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide

2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide (PubChem CID 56783745) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide
PubChem CID56783745
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H21N5O3/c23-16(11-21-12-19-17(20-21)22(24)25)18-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2,(H,18,23)
InChIKeyRFLXGTKDABKMMY-UHFFFAOYSA-N
XLogP2.28
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
CID 7348324
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
N-(cyclopropylmethyl)-2-[4-[hydroxy(phenyl)methyl]pyrazol-1-yl]acetamide
CID 138020960
N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 94170939
2-chloro-N'-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]benzohydrazide
CID 60519361
N-[(3-hydroxycyclopentyl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 103280278
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
4-phenyl-N-[(4-phenylcyclohexyl)methyl]-1,3-thiazole-5-carboxamide
CID 142279944
N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 154798008

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide (CID 56783745) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NCC1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide?
The InChIKey is RFLXGTKDABKMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c23-16(11-21-12-19-17(20-21)22(24)25)18-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2,(H,18,23).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide has a molecular weight of 343.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide is sourced from PubChem (CID 56783745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).