N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C16H24N6O2 — CID 91910808

IUPACN-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NC1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C16H24N6O2/c1-10-13(11(2)21(3)20-10)5-7-15(23)17-12-4-6-14-18-19-16(24)22(14)9-8-12/h12H,4-9H2,1-3H3,(H,17,23)(H,19,24)
InChIKeyACLIKNWSFNLYGZ-UHFFFAOYSA-N
MW332.41 g/mol
LogP0.38
Rot. Bonds4

About N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 91910808) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID91910808
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC NameN-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NC1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C16H24N6O2/c1-10-13(11(2)21(3)20-10)5-7-15(23)17-12-4-6-14-18-19-16(24)22(14)9-8-12/h12H,4-9H2,1-3H3,(H,17,23)(H,19,24)
InChIKeyACLIKNWSFNLYGZ-UHFFFAOYSA-N
XLogP0.38
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 91910808) is N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)NC1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is ACLIKNWSFNLYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-10-13(11(2)21(3)20-10)5-7-15(23)17-12-4-6-14-18-19-16(24)22(14)9-8-12/h12H,4-9H2,1-3H3,(H,17,23)(H,19,24).
What are the key properties of N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 332.41 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 91910808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).