5-(benzylamino)-1-methyltriazole-4-carboxamide

C11H13N5O — CID 12745324

IUPAC5-(benzylamino)-1-methyltriazole-4-carboxamide
SMILESCn1nnc(C(N)=O)c1NCc1ccccc1
InChIInChI=1S/C11H13N5O/c1-16-11(9(10(12)17)14-15-16)13-7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H2,12,17)
InChIKeyALEINLPQTGBRLG-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.53
Rot. Bonds4

About 5-(benzylamino)-1-methyltriazole-4-carboxamide

5-(benzylamino)-1-methyltriazole-4-carboxamide (PubChem CID 12745324) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 5-(benzylamino)-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-(benzylamino)-1-methyltriazole-4-carboxamide
PubChem CID12745324
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name5-(benzylamino)-1-methyltriazole-4-carboxamide
SMILESCn1nnc(C(N)=O)c1NCc1ccccc1
InChIInChI=1S/C11H13N5O/c1-16-11(9(10(12)17)14-15-16)13-7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H2,12,17)
InChIKeyALEINLPQTGBRLG-UHFFFAOYSA-N
XLogP0.53
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-benzyl-1-methyltriazole-4-carboxamide
CID 1499694
ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
CID 10664236
5-(benzylamino)furan-3-carboxamide
CID 130778643
5-amino-N-benzyl-1-phenyltriazole-4-carboxamide
CID 17015753
5-amino-1-methyl-N-phenyltriazole-4-carboxamide
CID 105470817
5-amino-N-benzyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 17015755
5-amino-1-N-benzylimidazole-1,4-dicarboxamide
CID 10999777
1-methyl-5-[(2-phenylacetyl)amino]pyrazole-4-carboxamide
CID 110472119
4-amino-2-(benzylamino)-1,3-thiazole-5-carboxamide
CID 50741983
[4-(benzylamino)phenyl]urea
CID 43744943

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-1-methyltriazole-4-carboxamide?
The IUPAC name of 5-(benzylamino)-1-methyltriazole-4-carboxamide (CID 12745324) is 5-(benzylamino)-1-methyltriazole-4-carboxamide.
What is the SMILES notation for 5-(benzylamino)-1-methyltriazole-4-carboxamide?
The canonical SMILES for 5-(benzylamino)-1-methyltriazole-4-carboxamide is Cn1nnc(C(N)=O)c1NCc1ccccc1.
What is the InChIKey of 5-(benzylamino)-1-methyltriazole-4-carboxamide?
The InChIKey is ALEINLPQTGBRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-16-11(9(10(12)17)14-15-16)13-7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H2,12,17).
What are the key properties of 5-(benzylamino)-1-methyltriazole-4-carboxamide?
5-(benzylamino)-1-methyltriazole-4-carboxamide has a molecular weight of 231.26 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 12745324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).