2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide

C21H21N5O3 — CID 167784360

IUPAC2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide
SMILESO=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)C1CCCC1Cc1ccccc1
InChIInChI=1S/C21H21N5O3/c27-20(18-11-5-8-15(18)12-14-6-2-1-3-7-14)23-21-22-19(24-25-21)16-9-4-10-17(13-16)26(28)29/h1-4,6-7,9-10,13,15,18H,5,8,11-12H2,(H2,22,23,24,25,27)
InChIKeyNCWBCHQDWUXWSP-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.98
Rot. Bonds6

About 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide

2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide (PubChem CID 167784360) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide
PubChem CID167784360
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide
SMILESO=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)C1CCCC1Cc1ccccc1
InChIInChI=1S/C21H21N5O3/c27-20(18-11-5-8-15(18)12-14-6-2-1-3-7-14)23-21-22-19(24-25-21)16-9-4-10-17(13-16)26(28)29/h1-4,6-7,9-10,13,15,18H,5,8,11-12H2,(H2,22,23,24,25,27)
InChIKeyNCWBCHQDWUXWSP-UHFFFAOYSA-N
XLogP3.98
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide?
The IUPAC name of 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide (CID 167784360) is 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide is O=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)C1CCCC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide?
The InChIKey is NCWBCHQDWUXWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-20(18-11-5-8-15(18)12-14-6-2-1-3-7-14)23-21-22-19(24-25-21)16-9-4-10-17(13-16)26(28)29/h1-4,6-7,9-10,13,15,18H,5,8,11-12H2,(H2,22,23,24,25,27).
What are the key properties of 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide?
2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 167784360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).