3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

C13H17N7O2 — CID 13267653

IUPAC3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)n[nH]1
InChIInChI=1S/C13H17N7O2/c14-12-15-13(17-16-12)19-7-5-18(6-8-19)9-10-3-1-2-4-11(10)20(21)22/h1-4H,5-9H2,(H3,14,15,16,17)
InChIKeyRVIGRNPOSDKUJO-UHFFFAOYSA-N
MW303.33 g/mol
LogP0.62
Rot. Bonds4

About 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267653) has the molecular formula C13H17N7O2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267653
Molecular FormulaC13H17N7O2
Molecular Weight303.33 g/mol
Exact Mass303.14
IUPAC Name3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)n[nH]1
InChIInChI=1S/C13H17N7O2/c14-12-15-13(17-16-12)19-7-5-18(6-8-19)9-10-3-1-2-4-11(10)20(21)22/h1-4H,5-9H2,(H3,14,15,16,17)
InChIKeyRVIGRNPOSDKUJO-UHFFFAOYSA-N
XLogP0.62
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 50.62
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267653) is 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)n[nH]1.
What is the InChIKey of 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is RVIGRNPOSDKUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O2/c14-12-15-13(17-16-12)19-7-5-18(6-8-19)9-10-3-1-2-4-11(10)20(21)22/h1-4H,5-9H2,(H3,14,15,16,17).
What are the key properties of 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 303.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).