4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide

C15H26N4O — CID 71897664

IUPAC4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
SMILESCC(C)CCC(=O)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C15H26N4O/c1-11(2)8-9-14(20)16-12(3)15-18-17-13-7-5-4-6-10-19(13)15/h11-12H,4-10H2,1-3H3,(H,16,20)
InChIKeyMZNRUEHQHMRJCV-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.62
Rot. Bonds5

About 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide

4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide (PubChem CID 71897664) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide.

Molecular Properties

Compound Name4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
PubChem CID71897664
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
SMILESCC(C)CCC(=O)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C15H26N4O/c1-11(2)8-9-14(20)16-12(3)15-18-17-13-7-5-4-6-10-19(13)15/h11-12H,4-10H2,1-3H3,(H,16,20)
InChIKeyMZNRUEHQHMRJCV-UHFFFAOYSA-N
XLogP2.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide?
The IUPAC name of 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide (CID 71897664) is 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide.
What is the SMILES notation for 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide?
The canonical SMILES for 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide is CC(C)CCC(=O)NC(C)c1nnc2n1CCCCC2.
What is the InChIKey of 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide?
The InChIKey is MZNRUEHQHMRJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-11(2)8-9-14(20)16-12(3)15-18-17-13-7-5-4-6-10-19(13)15/h11-12H,4-10H2,1-3H3,(H,16,20).
What are the key properties of 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide?
4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide has a molecular weight of 278.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide is sourced from PubChem (CID 71897664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).