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

C13H15BrN4 — CID 59040894

IUPAC(9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine
SMILESN[C@H]1CCCCn2c(-c3cccc(Br)c3)nnc21
InChIInChI=1S/C13H15BrN4/c14-10-5-3-4-9(8-10)12-16-17-13-11(15)6-1-2-7-18(12)13/h3-5,8,11H,1-2,6-7,15H2/t11-/m0/s1
InChIKeyWVGRCEQBXWIDBY-NSHDSACASA-N
MW307.19 g/mol
LogP2.89
Rot. Bonds1

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

(9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine (PubChem CID 59040894) has the molecular formula C13H15BrN4 and a molecular weight of 307.19 g/mol. Its IUPAC name is (9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine.

Molecular Properties

Compound Name(9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine
PubChem CID59040894
Molecular FormulaC13H15BrN4
Molecular Weight307.19 g/mol
Exact Mass306.05
IUPAC Name(9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine
SMILESN[C@H]1CCCCn2c(-c3cccc(Br)c3)nnc21
InChIInChI=1S/C13H15BrN4/c14-10-5-3-4-9(8-10)12-16-17-13-11(15)6-1-2-7-18(12)13/h3-5,8,11H,1-2,6-7,15H2/t11-/m0/s1
InChIKeyWVGRCEQBXWIDBY-NSHDSACASA-N
XLogP2.89
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine?
The IUPAC name of (9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine (CID 59040894) is (9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine.
What is the SMILES notation for (9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine?
The canonical SMILES for (9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine is N[C@H]1CCCCn2c(-c3cccc(Br)c3)nnc21.
What is the InChIKey of (9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine?
The InChIKey is WVGRCEQBXWIDBY-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrN4/c14-10-5-3-4-9(8-10)12-16-17-13-11(15)6-1-2-7-18(12)13/h3-5,8,11H,1-2,6-7,15H2/t11-/m0/s1.
What are the key properties of (9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine?
(9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine has a molecular weight of 307.19 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine is sourced from PubChem (CID 59040894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).