4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide

C17H16N6O3 — CID 9021146

IUPAC4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1nnc2ccccn12)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3/c24-17(18-10-16-21-20-15-3-1-2-8-22(15)16)11-4-7-13(19-12-5-6-12)14(9-11)23(25)26/h1-4,7-9,12,19H,5-6,10H2,(H,18,24)
InChIKeyQSMLJMVDGZMUMJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.14
Rot. Bonds6

About 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide

4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide (PubChem CID 9021146) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
PubChem CID9021146
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1nnc2ccccn12)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3/c24-17(18-10-16-21-20-15-3-1-2-8-22(15)16)11-4-7-13(19-12-5-6-12)14(9-11)23(25)26/h1-4,7-9,12,19H,5-6,10H2,(H,18,24)
InChIKeyQSMLJMVDGZMUMJ-UHFFFAOYSA-N
XLogP2.14
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.14
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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Related Compounds

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4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
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CID 51332433
4-amino-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 61274777
9-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)fluorene-2-carboxamide
CID 16613074
3-chloro-4-hydroxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide (CID 9021146) is 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide is O=C(NCc1nnc2ccccn12)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide?
The InChIKey is QSMLJMVDGZMUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c24-17(18-10-16-21-20-15-3-1-2-8-22(15)16)11-4-7-13(19-12-5-6-12)14(9-11)23(25)26/h1-4,7-9,12,19H,5-6,10H2,(H,18,24).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide?
4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide has a molecular weight of 352.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 9021146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).