3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide

C15H21F3N4O — CID 136574335

IUPAC3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide
SMILESCn1nnc2c1C(C(=O)NCC1(C(F)(F)F)CCCC1)CCC2
InChIInChI=1S/C15H21F3N4O/c1-22-12-10(5-4-6-11(12)20-21-22)13(23)19-9-14(15(16,17)18)7-2-3-8-14/h10H,2-9H2,1H3,(H,19,23)
InChIKeyIMJJPLTZLFFXDQ-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.47
Rot. Bonds3

About 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide

3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide (PubChem CID 136574335) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide
PubChem CID136574335
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide
SMILESCn1nnc2c1C(C(=O)NCC1(C(F)(F)F)CCCC1)CCC2
InChIInChI=1S/C15H21F3N4O/c1-22-12-10(5-4-6-11(12)20-21-22)13(23)19-9-14(15(16,17)18)7-2-3-8-14/h10H,2-9H2,1H3,(H,19,23)
InChIKeyIMJJPLTZLFFXDQ-UHFFFAOYSA-N
XLogP2.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide (CID 136574335) is 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide is Cn1nnc2c1C(C(=O)NCC1(C(F)(F)F)CCCC1)CCC2.
What is the InChIKey of 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide?
The InChIKey is IMJJPLTZLFFXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-22-12-10(5-4-6-11(12)20-21-22)13(23)19-9-14(15(16,17)18)7-2-3-8-14/h10H,2-9H2,1H3,(H,19,23).
What are the key properties of 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide?
3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[1-(trifluoromethyl)cyclopentyl]methyl]-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide is sourced from PubChem (CID 136574335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).