3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine

C9H13N7O2 — CID 138968033

IUPAC3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(Cn2ccnc2[N+](=O)[O-])nn1
InChIInChI=1S/C9H13N7O2/c10-2-1-4-15-7-8(12-13-15)6-14-5-3-11-9(14)16(17)18/h3,5,7H,1-2,4,6,10H2
InChIKeyPRONHXRXQOHEKC-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.22
Rot. Bonds6

About 3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine

3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine (PubChem CID 138968033) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine
PubChem CID138968033
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(Cn2ccnc2[N+](=O)[O-])nn1
InChIInChI=1S/C9H13N7O2/c10-2-1-4-15-7-8(12-13-15)6-14-5-3-11-9(14)16(17)18/h3,5,7H,1-2,4,6,10H2
InChIKeyPRONHXRXQOHEKC-UHFFFAOYSA-N
XLogP-0.22
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine (CID 138968033) is 3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine is NCCCn1cc(Cn2ccnc2[N+](=O)[O-])nn1.
What is the InChIKey of 3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine?
The InChIKey is PRONHXRXQOHEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c10-2-1-4-15-7-8(12-13-15)6-14-5-3-11-9(14)16(17)18/h3,5,7H,1-2,4,6,10H2.
What are the key properties of 3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine?
3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine has a molecular weight of 251.25 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine is sourced from PubChem (CID 138968033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).