N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide

C11H15N5O — CID 119404950

IUPACN-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NCCCN)ccc21
InChIInChI=1S/C11H15N5O/c1-16-10-4-3-8(7-9(10)14-15-16)11(17)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3,(H,13,17)
InChIKeyVPCZMDAAPXVNIS-UHFFFAOYSA-N
MW233.28 g/mol
LogP0.05
Rot. Bonds4

About N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide

N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide (PubChem CID 119404950) has the molecular formula C11H15N5O and a molecular weight of 233.28 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
PubChem CID119404950
Molecular FormulaC11H15N5O
Molecular Weight233.28 g/mol
Exact Mass233.13
IUPAC NameN-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NCCCN)ccc21
InChIInChI=1S/C11H15N5O/c1-16-10-4-3-8(7-9(10)14-15-16)11(17)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3,(H,13,17)
InChIKeyVPCZMDAAPXVNIS-UHFFFAOYSA-N
XLogP0.05
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
N-(2-amino-2-methylpropyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119625904
1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzotriazole-5-carboxamide
CID 28666996
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylbenzotriazole-5-carboxamide
CID 111565667
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 154892565
1-methyl-N-[(5-methylfuran-2-yl)methyl]benzotriazole-5-carboxamide
CID 53051567
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
N-(2-amino-1-cyclopropylethyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119612905
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide
CID 86793946
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide (CID 119404950) is N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)NCCCN)ccc21.
What is the InChIKey of N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide?
The InChIKey is VPCZMDAAPXVNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-16-10-4-3-8(7-9(10)14-15-16)11(17)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3,(H,13,17).
What are the key properties of N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide?
N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide has a molecular weight of 233.28 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 119404950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).