N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

C17H31N5O — CID 119669498

IUPACN-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCCCC(CC)CNC(=O)c1nnn(C2CCNCC2)c1C
InChIInChI=1S/C17H31N5O/c1-4-6-7-14(5-2)12-19-17(23)16-13(3)22(21-20-16)15-8-10-18-11-9-15/h14-15,18H,4-12H2,1-3H3,(H,19,23)
InChIKeyAFBMTPZVWWIAKA-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.46
Rot. Bonds8

About N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119669498) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119669498
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC NameN-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCCCC(CC)CNC(=O)c1nnn(C2CCNCC2)c1C
InChIInChI=1S/C17H31N5O/c1-4-6-7-14(5-2)12-19-17(23)16-13(3)22(21-20-16)15-8-10-18-11-9-15/h14-15,18H,4-12H2,1-3H3,(H,19,23)
InChIKeyAFBMTPZVWWIAKA-UHFFFAOYSA-N
XLogP2.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (CID 119669498) is N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is CCCCC(CC)CNC(=O)c1nnn(C2CCNCC2)c1C.
What is the InChIKey of N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is AFBMTPZVWWIAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-4-6-7-14(5-2)12-19-17(23)16-13(3)22(21-20-16)15-8-10-18-11-9-15/h14-15,18H,4-12H2,1-3H3,(H,19,23).
What are the key properties of N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119669498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).