3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide

C13H17N5O — CID 55115524

IUPAC3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCN(CCCc1ccccc1)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C13H17N5O/c1-18(12(19)11-15-13(14)17-16-11)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H3,14,15,16,17)
InChIKeyNKDZOVTVBOZRNT-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.09
Rot. Bonds5

About 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 55115524) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID55115524
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCN(CCCc1ccccc1)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C13H17N5O/c1-18(12(19)11-15-13(14)17-16-11)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H3,14,15,16,17)
InChIKeyNKDZOVTVBOZRNT-UHFFFAOYSA-N
XLogP1.09
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 55114994
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-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
2-amino-N-methyl-N-(3-phenylpropyl)acetamide
CID 43588759
N-methyl-N-(3-phenylpropyl)-5-propyl-1,3,4-oxadiazole-2-carboxamide
CID 56873346
5-[methyl(3-phenylpropyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120688951
5-amino-N,2-dimethyl-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 61040317
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 61154408
2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 43588760

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide (CID 55115524) is 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide is CN(CCCc1ccccc1)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is NKDZOVTVBOZRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-18(12(19)11-15-13(14)17-16-11)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H3,14,15,16,17).
What are the key properties of 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 55115524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).