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

C11H18N4O — CID 99728165

IUPAC(7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESN[C@H]1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C11H18N4O/c12-9-3-4-10-13-15(7-8-1-2-8)11(16)14(10)6-5-9/h8-9H,1-7,12H2/t9-/m0/s1
InChIKeyOSHPGRCDWVSTSM-VIFPVBQESA-N
MW222.29 g/mol
LogP0.12
Rot. Bonds2

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

(7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 99728165) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is (7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name(7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID99728165
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name(7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESN[C@H]1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C11H18N4O/c12-9-3-4-10-13-15(7-8-1-2-8)11(16)14(10)6-5-9/h8-9H,1-7,12H2/t9-/m0/s1
InChIKeyOSHPGRCDWVSTSM-VIFPVBQESA-N
XLogP0.12
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of (7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 99728165) is (7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for (7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for (7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is N[C@H]1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of (7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is OSHPGRCDWVSTSM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O/c12-9-3-4-10-13-15(7-8-1-2-8)11(16)14(10)6-5-9/h8-9H,1-7,12H2/t9-/m0/s1.
What are the key properties of (7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
(7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 222.29 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 99728165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).