1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid

C18H18F3N5O3 — CID 154892565

IUPAC1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nnc2cc(C(=O)NCCCc3ccccn3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O.C2HF3O2/c1-21-15-8-7-12(11-14(15)19-20-21)16(22)18-10-4-6-13-5-2-3-9-17-13;3-2(4,5)1(6)7/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,18,22);(H,6,7)
InChIKeyBIZJSBWEBNYZSY-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.36
Rot. Bonds5

About 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid

1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154892565) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154892565
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nnc2cc(C(=O)NCCCc3ccccn3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O.C2HF3O2/c1-21-15-8-7-12(11-14(15)19-20-21)16(22)18-10-4-6-13-5-2-3-9-17-13;3-2(4,5)1(6)7/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,18,22);(H,6,7)
InChIKeyBIZJSBWEBNYZSY-UHFFFAOYSA-N
XLogP2.36
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
3,4-dichloro-N-(3-pyridin-2-ylpropyl)benzamide
CID 110660973
N-(2-amino-2-methylpropyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119625904
1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide
CID 86793946
4-bromo-3-hydroxy-N-(3-pyridin-2-ylpropyl)benzamide
CID 86781630
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylbenzotriazole-5-carboxamide
CID 111565667
1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzotriazole-5-carboxamide
CID 28666996
3-(pyridin-2-ylmethyl)-N-(3-pyridin-2-ylpropyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176503465
N-(3-pyridin-2-ylpropyl)pyridine-2-carboxamide
CID 110660927
4-(furan-2-yl)-N-(3-pyridin-2-ylpropyl)benzamide
CID 91783448
3-(1-methylpyrazol-3-yl)-N-(2-pyridin-2-ylethyl)indolizine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155869533

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 154892565) is 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cn1nnc2cc(C(=O)NCCCc3ccccn3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BIZJSBWEBNYZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C2HF3O2/c1-21-15-8-7-12(11-14(15)19-20-21)16(22)18-10-4-6-13-5-2-3-9-17-13;3-2(4,5)1(6)7/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,18,22);(H,6,7).
What are the key properties of 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid?
1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154892565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).