(5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone

C10H13N7O3 — CID 91283422

IUPAC(5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCCCCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O3/c1-2-3-4-5-8-9(17(19)20)16(14-12-8)10(18)15-7-6-11-13-15/h6-7H,2-5H2,1H3
InChIKeyAPIZXKIGXWPMAT-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.03
Rot. Bonds5

About (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone

(5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91283422) has the molecular formula C10H13N7O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91283422
Molecular FormulaC10H13N7O3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name(5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCCCCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O3/c1-2-3-4-5-8-9(17(19)20)16(14-12-8)10(18)15-7-6-11-13-15/h6-7H,2-5H2,1H3
InChIKeyAPIZXKIGXWPMAT-UHFFFAOYSA-N
XLogP1.03
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone (CID 91283422) is (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone is CCCCCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-].
What is the InChIKey of (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is APIZXKIGXWPMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O3/c1-2-3-4-5-8-9(17(19)20)16(14-12-8)10(18)15-7-6-11-13-15/h6-7H,2-5H2,1H3.
What are the key properties of (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone?
(5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 279.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-4-pentyltriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91283422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).