[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone

C13H14N6O3 — CID 119400154

IUPAC[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H14N6O3/c20-13(17-5-3-14-4-6-17)10-1-2-11(12(7-10)19(21)22)18-9-15-8-16-18/h1-2,7-9,14H,3-6H2
InChIKeyGCAYFCLUTKNXQQ-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.22
Rot. Bonds3

About [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone

[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone (PubChem CID 119400154) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
PubChem CID119400154
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H14N6O3/c20-13(17-5-3-14-4-6-17)10-1-2-11(12(7-10)19(21)22)18-9-15-8-16-18/h1-2,7-9,14H,3-6H2
InChIKeyGCAYFCLUTKNXQQ-UHFFFAOYSA-N
XLogP0.22
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119487633
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403441
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971195
[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9488429
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 119455217
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
(4-chloro-3-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626595
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46635205

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone (CID 119400154) is [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone is O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone?
The InChIKey is GCAYFCLUTKNXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c20-13(17-5-3-14-4-6-17)10-1-2-11(12(7-10)19(21)22)18-9-15-8-16-18/h1-2,7-9,14H,3-6H2.
What are the key properties of [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone?
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone has a molecular weight of 302.29 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 119400154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).