N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide

C11H13N5O — CID 110482133

IUPACN-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cccc(N)c2)nn1
InChIInChI=1S/C11H13N5O/c1-16-7-10(14-15-16)11(17)13-6-8-3-2-4-9(12)5-8/h2-5,7H,6,12H2,1H3,(H,13,17)
InChIKeyBTLDRQHSTNKLJA-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.33
Rot. Bonds3

About N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide

N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide (PubChem CID 110482133) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide
PubChem CID110482133
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC NameN-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cccc(N)c2)nn1
InChIInChI=1S/C11H13N5O/c1-16-7-10(14-15-16)11(17)13-6-8-3-2-4-9(12)5-8/h2-5,7H,6,12H2,1H3,(H,13,17)
InChIKeyBTLDRQHSTNKLJA-UHFFFAOYSA-N
XLogP0.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide
CID 110691577
N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 103116186
N-[2-(3-hydroxyphenyl)ethyl]-1-methyltriazole-4-carboxamide
CID 110482144
N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121298
N-[(3-aminophenyl)methyl]-5-fluoropyridine-2-carboxamide
CID 113435776
1-benzyl-N-[(3-carbamoylphenyl)methyl]triazole-4-carboxamide
CID 32637465
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522
1-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 53365318
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
3-[(3-aminophenyl)methyl]-1,1-dimethylurea
CID 79153723
N-[(3-aminophenyl)methyl]-4-fluorobenzamide
CID 55083550
N-[(3-aminophenyl)methyl]-3,5-dichlorobenzamide
CID 62499613

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide (CID 110482133) is N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NCc2cccc(N)c2)nn1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide?
The InChIKey is BTLDRQHSTNKLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-16-7-10(14-15-16)11(17)13-6-8-3-2-4-9(12)5-8/h2-5,7H,6,12H2,1H3,(H,13,17).
What are the key properties of N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide?
N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide has a molecular weight of 231.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 110482133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).