1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea

C14H25N5O2 — CID 91922716

IUPAC1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)N(C)C1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C14H25N5O2/c1-10(2)9-15-13(20)17(3)11-5-6-12-16-18(4)14(21)19(12)8-7-11/h10-11H,5-9H2,1-4H3,(H,15,20)
InChIKeyJKLBEXVWEZLBMK-UHFFFAOYSA-N
MW295.39 g/mol
LogP0.58
Rot. Bonds3

About 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea

1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea (PubChem CID 91922716) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea
PubChem CID91922716
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)N(C)C1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C14H25N5O2/c1-10(2)9-15-13(20)17(3)11-5-6-12-16-18(4)14(21)19(12)8-7-11/h10-11H,5-9H2,1-4H3,(H,15,20)
InChIKeyJKLBEXVWEZLBMK-UHFFFAOYSA-N
XLogP0.58
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea?
The IUPAC name of 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea (CID 91922716) is 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea?
The canonical SMILES for 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea is CC(C)CNC(=O)N(C)C1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea?
The InChIKey is JKLBEXVWEZLBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-10(2)9-15-13(20)17(3)11-5-6-12-16-18(4)14(21)19(12)8-7-11/h10-11H,5-9H2,1-4H3,(H,15,20).
What are the key properties of 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea?
1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea has a molecular weight of 295.39 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(2-methylpropyl)urea is sourced from PubChem (CID 91922716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).