3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide

C11H13N5O — CID 55114994

IUPAC3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C11H13N5O/c1-16(7-8-5-3-2-4-6-8)10(17)9-13-11(12)15-14-9/h2-6H,7H2,1H3,(H3,12,13,14,15)
InChIKeyACJYSYAXCTYDNB-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.66
Rot. Bonds3

About 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide

3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 55114994) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID55114994
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C11H13N5O/c1-16(7-8-5-3-2-4-6-8)10(17)9-13-11(12)15-14-9/h2-6H,7H2,1H3,(H3,12,13,14,15)
InChIKeyACJYSYAXCTYDNB-UHFFFAOYSA-N
XLogP0.66
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 55115524
3-amino-N-methyl-N-phenyl-1H-1,2,4-triazole-5-carboxamide
CID 62808230
3-amino-N-methyl-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 79494822
3-amino-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807337
3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300
3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 62793340
3-amino-N-methyl-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 112658989
3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794723
3-amino-N-cyclopropyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794697
5-(aminomethyl)-N-benzyl-N,4-dimethyl-1,3-oxazole-2-carboxamide
CID 68805700
2-amino-N-benzyl-6-(furan-2-yl)-N-methylpyrimidine-4-carboxamide
CID 59022943
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide (CID 55114994) is 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide is CN(Cc1ccccc1)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ACJYSYAXCTYDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-16(7-8-5-3-2-4-6-8)10(17)9-13-11(12)15-14-9/h2-6H,7H2,1H3,(H3,12,13,14,15).
What are the key properties of 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 231.26 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 55114994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).