2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline

C12H15N5O2 — CID 63110870

IUPAC2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline
SMILESCCCn1c(C)nnc1-c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H15N5O2/c1-3-6-16-8(2)14-15-12(16)10-5-4-9(17(18)19)7-11(10)13/h4-5,7H,3,6,13H2,1-2H3
InChIKeyNZTBQRBSFKRISE-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.15
Rot. Bonds4

About 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline

2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline (PubChem CID 63110870) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline
PubChem CID63110870
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline
SMILESCCCn1c(C)nnc1-c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H15N5O2/c1-3-6-16-8(2)14-15-12(16)10-5-4-9(17(18)19)7-11(10)13/h4-5,7H,3,6,13H2,1-2H3
InChIKeyNZTBQRBSFKRISE-UHFFFAOYSA-N
XLogP2.15
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline?
The IUPAC name of 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline (CID 63110870) is 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline.
What is the SMILES notation for 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline?
The canonical SMILES for 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline is CCCn1c(C)nnc1-c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline?
The InChIKey is NZTBQRBSFKRISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-6-16-8(2)14-15-12(16)10-5-4-9(17(18)19)7-11(10)13/h4-5,7H,3,6,13H2,1-2H3.
What are the key properties of 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline?
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline has a molecular weight of 261.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline is sourced from PubChem (CID 63110870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).