4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide

C11H12N6O3 — CID 62053947

IUPAC4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
SMILESNCc1cn(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12N6O3/c12-4-9-6-16(15-14-9)5-8-2-1-7(11(13)18)3-10(8)17(19)20/h1-3,6H,4-5,12H2,(H2,13,18)
InChIKeyPDLISPBAHYZVTI-UHFFFAOYSA-N
MW276.26 g/mol
LogP-0.21
Rot. Bonds5

About 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide

4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide (PubChem CID 62053947) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
PubChem CID62053947
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
SMILESNCc1cn(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12N6O3/c12-4-9-6-16(15-14-9)5-8-2-1-7(11(13)18)3-10(8)17(19)20/h1-3,6H,4-5,12H2,(H2,13,18)
InChIKeyPDLISPBAHYZVTI-UHFFFAOYSA-N
XLogP-0.21
TPSA142.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
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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Related Compounds

3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-ethyl-3-nitrobenzamide
CID 57169483
3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid
CID 51355427
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid
CID 66571764
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34703839
4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
CID 66128719
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide
CID 114485142
2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 62402055

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide (CID 62053947) is 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide is NCc1cn(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is PDLISPBAHYZVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c12-4-9-6-16(15-14-9)5-8-2-1-7(11(13)18)3-10(8)17(19)20/h1-3,6H,4-5,12H2,(H2,13,18).
What are the key properties of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide?
4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 276.26 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 62053947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).