[5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone

C9H11N7O3 — CID 91014383

IUPAC[5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone
SMILESCC(C)Cc1c([N+](=O)[O-])nnn1C(=O)n1ccnn1
InChIInChI=1S/C9H11N7O3/c1-6(2)5-7-8(16(18)19)11-13-15(7)9(17)14-4-3-10-12-14/h3-4,6H,5H2,1-2H3
InChIKeyKAQNGTQAJJDNCB-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.49
Rot. Bonds3

About [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone

[5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91014383) has the molecular formula C9H11N7O3 and a molecular weight of 265.23 g/mol. Its IUPAC name is [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91014383
Molecular FormulaC9H11N7O3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name[5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone
SMILESCC(C)Cc1c([N+](=O)[O-])nnn1C(=O)n1ccnn1
InChIInChI=1S/C9H11N7O3/c1-6(2)5-7-8(16(18)19)11-13-15(7)9(17)14-4-3-10-12-14/h3-4,6H,5H2,1-2H3
InChIKeyKAQNGTQAJJDNCB-UHFFFAOYSA-N
XLogP0.49
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 90997707
[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91188571
[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91083864
[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 91594442
1-methyl-5-(2-methylpropyl)-4-nitrotriazole
CID 69382545
(4-chloro-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91476608
(4-tert-butyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91542287
(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 90939039
(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 91052531
(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone
CID 90952379
(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91031356
5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile
CID 91257957

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone (CID 91014383) is [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone is CC(C)Cc1c([N+](=O)[O-])nnn1C(=O)n1ccnn1.
What is the InChIKey of [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is KAQNGTQAJJDNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O3/c1-6(2)5-7-8(16(18)19)11-13-15(7)9(17)14-4-3-10-12-14/h3-4,6H,5H2,1-2H3.
What are the key properties of [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone?
[5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 265.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91014383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).