N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride

C15H20ClN5O3 — CID 119618056

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride
SMILESCC(C)CCn1cc(C(=O)Nc2cc3c(cc2N)OCO3)nn1.Cl
InChIInChI=1S/C15H19N5O3.ClH/c1-9(2)3-4-20-7-12(18-19-20)15(21)17-11-6-14-13(5-10(11)16)22-8-23-14;/h5-7,9H,3-4,8,16H2,1-2H3,(H,17,21);1H
InChIKeyKTGNIBRWRHUOOE-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.31
Rot. Bonds5

About N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119618056) has the molecular formula C15H20ClN5O3 and a molecular weight of 353.81 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride
PubChem CID119618056
Molecular FormulaC15H20ClN5O3
Molecular Weight353.81 g/mol
Exact Mass353.13
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride
SMILESCC(C)CCn1cc(C(=O)Nc2cc3c(cc2N)OCO3)nn1.Cl
InChIInChI=1S/C15H19N5O3.ClH/c1-9(2)3-4-20-7-12(18-19-20)15(21)17-11-6-14-13(5-10(11)16)22-8-23-14;/h5-7,9H,3-4,8,16H2,1-2H3,(H,17,21);1H
InChIKeyKTGNIBRWRHUOOE-UHFFFAOYSA-N
XLogP2.31
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride
CID 119521711
N-(1-amino-4-methylpentan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 119585740
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride
CID 119605820
N-(6-amino-1,3-benzodioxol-5-yl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122267
N-(6-amino-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 43548362
N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
CID 119618458
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 119605821
1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide
CID 167919964
N-(3-hydroxy-4-methylpentyl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 111460513
N-(6-amino-1,3-benzodioxol-5-yl)-5-fluoropyridine-2-carboxamide
CID 104638032
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 119597700
N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide
CID 59737393

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride (CID 119618056) is N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride is CC(C)CCn1cc(C(=O)Nc2cc3c(cc2N)OCO3)nn1.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is KTGNIBRWRHUOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3.ClH/c1-9(2)3-4-20-7-12(18-19-20)15(21)17-11-6-14-13(5-10(11)16)22-8-23-14;/h5-7,9H,3-4,8,16H2,1-2H3,(H,17,21);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 353.81 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119618056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).