N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine

C16H14N8O2 — CID 22905776

IUPACN-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine
SMILESCn1nnc2ccc(CN(c3ccc([N+](=O)[O-])cc3)n3cnnc3)cc21
InChIInChI=1S/C16H14N8O2/c1-21-16-8-12(2-7-15(16)19-20-21)9-23(22-10-17-18-11-22)13-3-5-14(6-4-13)24(25)26/h2-8,10-11H,9H2,1H3
InChIKeyVVOBYZRIECDQSY-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.94
Rot. Bonds5

About N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine

N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine (PubChem CID 22905776) has the molecular formula C16H14N8O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine
PubChem CID22905776
Molecular FormulaC16H14N8O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC NameN-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine
SMILESCn1nnc2ccc(CN(c3ccc([N+](=O)[O-])cc3)n3cnnc3)cc21
InChIInChI=1S/C16H14N8O2/c1-21-16-8-12(2-7-15(16)19-20-21)9-23(22-10-17-18-11-22)13-3-5-14(6-4-13)24(25)26/h2-8,10-11H,9H2,1H3
InChIKeyVVOBYZRIECDQSY-UHFFFAOYSA-N
XLogP1.94
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.94
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 N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine (CID 22905776) is N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine is Cn1nnc2ccc(CN(c3ccc([N+](=O)[O-])cc3)n3cnnc3)cc21.
What is the InChIKey of N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine?
The InChIKey is VVOBYZRIECDQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8O2/c1-21-16-8-12(2-7-15(16)19-20-21)9-23(22-10-17-18-11-22)13-3-5-14(6-4-13)24(25)26/h2-8,10-11H,9H2,1H3.
What are the key properties of N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine?
N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine has a molecular weight of 350.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylbenzotriazol-5-yl)methyl]-N-(4-nitrophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 22905776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).