(5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

C6H5N7O3 — CID 69381390

IUPAC(5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc([N+](=O)[O-])nn1C(=O)n1cncn1
InChIInChI=1S/C6H5N7O3/c1-4-9-5(13(15)16)10-12(4)6(14)11-3-7-2-8-11/h2-3H,1H3
InChIKeyPOUHQRRDNIJDIZ-UHFFFAOYSA-N
MW223.15 g/mol
LogP-0.40
Rot. Bonds1

About (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

(5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381390) has the molecular formula C6H5N7O3 and a molecular weight of 223.15 g/mol. Its IUPAC name is (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69381390
Molecular FormulaC6H5N7O3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name(5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc([N+](=O)[O-])nn1C(=O)n1cncn1
InChIInChI=1S/C6H5N7O3/c1-4-9-5(13(15)16)10-12(4)6(14)11-3-7-2-8-11/h2-3H,1H3
InChIKeyPOUHQRRDNIJDIZ-UHFFFAOYSA-N
XLogP-0.40
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 5-0.40
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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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69381390) is (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is Cc1nc([N+](=O)[O-])nn1C(=O)n1cncn1.
What is the InChIKey of (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is POUHQRRDNIJDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N7O3/c1-4-9-5(13(15)16)10-12(4)6(14)11-3-7-2-8-11/h2-3H,1H3.
What are the key properties of (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 223.15 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).