(7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C12H20N4O — CID 99728167

IUPAC(7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCN[C@H]1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C12H20N4O/c1-13-10-4-5-11-14-16(8-9-2-3-9)12(17)15(11)7-6-10/h9-10,13H,2-8H2,1H3/t10-/m0/s1
InChIKeyZAXPITODMOHKHJ-JTQLQIEISA-N
MW236.32 g/mol
LogP0.38
Rot. Bonds3

About (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

(7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 99728167) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name(7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID99728167
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name(7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCN[C@H]1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C12H20N4O/c1-13-10-4-5-11-14-16(8-9-2-3-9)12(17)15(11)7-6-10/h9-10,13H,2-8H2,1H3/t10-/m0/s1
InChIKeyZAXPITODMOHKHJ-JTQLQIEISA-N
XLogP0.38
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 99728167) is (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is CN[C@H]1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is ZAXPITODMOHKHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O/c1-13-10-4-5-11-14-16(8-9-2-3-9)12(17)15(11)7-6-10/h9-10,13H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
(7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 236.32 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 99728167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).