N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide

C13H17N5O — CID 63253686

IUPACN-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
SMILESCC(N)CCNC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H17N5O/c1-10(14)7-8-15-13(19)12-9-16-18(17-12)11-5-3-2-4-6-11/h2-6,9-10H,7-8,14H2,1H3,(H,15,19)
InChIKeyWINFYURCPZEQIC-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.73
Rot. Bonds5

About N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide

N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide (PubChem CID 63253686) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
PubChem CID63253686
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC NameN-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
SMILESCC(N)CCNC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H17N5O/c1-10(14)7-8-15-13(19)12-9-16-18(17-12)11-5-3-2-4-6-11/h2-6,9-10H,7-8,14H2,1H3,(H,15,19)
InChIKeyWINFYURCPZEQIC-UHFFFAOYSA-N
XLogP0.73
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-pentan-2-yl-2-phenyltriazole-4-carboxamide
CID 18189508
N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide
CID 61342677
N-(1-amino-4-methylpentan-2-yl)-2-phenyltriazole-4-carboxamide;hydrochloride
CID 119588205
3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one
CID 105077581
N-hex-5-ynyl-2-phenyltriazole-4-carboxamide
CID 103758153
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide
CID 46474779
N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide
CID 119101235
2-phenyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride
CID 119448479
N-[(4-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
CID 9400525
2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide
CID 46456875
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
N-(3-aminobutyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119494999

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide (CID 63253686) is N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide is CC(N)CCNC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide?
The InChIKey is WINFYURCPZEQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10(14)7-8-15-13(19)12-9-16-18(17-12)11-5-3-2-4-6-11/h2-6,9-10H,7-8,14H2,1H3,(H,15,19).
What are the key properties of N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide?
N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 63253686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).