N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide

C20H19N5O3 — CID 167980068

IUPACN-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
SMILESO=C(CC1CCc2ccccc2C1)Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H19N5O3/c26-18(11-13-8-9-14-4-1-2-5-15(14)10-13)21-20-22-19(23-24-20)16-6-3-7-17(12-16)25(27)28/h1-7,12-13H,8-11H2,(H2,21,22,23,24,26)
InChIKeyTZODQZXSOCIGFB-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.51
Rot. Bonds5

About N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide

N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide (PubChem CID 167980068) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide.

Molecular Properties

Compound NameN-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
PubChem CID167980068
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC NameN-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
SMILESO=C(CC1CCc2ccccc2C1)Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H19N5O3/c26-18(11-13-8-9-14-4-1-2-5-15(14)10-13)21-20-22-19(23-24-20)16-6-3-7-17(12-16)25(27)28/h1-7,12-13H,8-11H2,(H2,21,22,23,24,26)
InChIKeyTZODQZXSOCIGFB-UHFFFAOYSA-N
XLogP3.51
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide
CID 167784360
3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide
CID 167989713
trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
CID 167869470
1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 71919927
N-(3-nitrophenyl)-2-piperidin-4-ylacetamide
CID 119670753
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
2-cyclopropyl-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 113347528
2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 90935334
N-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
CID 24505642
2-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]acetohydrazide
CID 793009
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The IUPAC name of N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide (CID 167980068) is N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide.
What is the SMILES notation for N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The canonical SMILES for N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide is O=C(CC1CCc2ccccc2C1)Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The InChIKey is TZODQZXSOCIGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c26-18(11-13-8-9-14-4-1-2-5-15(14)10-13)21-20-22-19(23-24-20)16-6-3-7-17(12-16)25(27)28/h1-7,12-13H,8-11H2,(H2,21,22,23,24,26).
What are the key properties of N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide has a molecular weight of 377.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide is sourced from PubChem (CID 167980068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).