N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine

C18H14N6O2 — CID 67587937

IUPACN-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine
SMILESO=[N+]([O-])c1ccc(N(Cc2ccc3ccccc3n2)n2cnnc2)cc1
InChIInChI=1S/C18H14N6O2/c25-24(26)17-9-7-16(8-10-17)23(22-12-19-20-13-22)11-15-6-5-14-3-1-2-4-18(14)21-15/h1-10,12-13H,11H2
InChIKeyBPTYULFWDGJUFR-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.20
Rot. Bonds5

About N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine

N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine (PubChem CID 67587937) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine
PubChem CID67587937
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC NameN-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine
SMILESO=[N+]([O-])c1ccc(N(Cc2ccc3ccccc3n2)n2cnnc2)cc1
InChIInChI=1S/C18H14N6O2/c25-24(26)17-9-7-16(8-10-17)23(22-12-19-20-13-22)11-15-6-5-14-3-1-2-4-18(14)21-15/h1-10,12-13H,11H2
InChIKeyBPTYULFWDGJUFR-UHFFFAOYSA-N
XLogP3.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine (CID 67587937) is N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine is O=[N+]([O-])c1ccc(N(Cc2ccc3ccccc3n2)n2cnnc2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is BPTYULFWDGJUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c25-24(26)17-9-7-16(8-10-17)23(22-12-19-20-13-22)11-15-6-5-14-3-1-2-4-18(14)21-15/h1-10,12-13H,11H2.
What are the key properties of N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine?
N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 346.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 67587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).