(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide

C16H17BrN4O — CID 135576433

IUPAC(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide
SMILESBr.N#C/C(=C\c1ccc(O)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H16N4O.BrH/c17-11-13(10-12-5-7-14(21)8-6-12)16-19-18-15-4-2-1-3-9-20(15)16;/h5-8,10,21H,1-4,9H2;1H/b13-10+;
InChIKeyDZEYKAMFEIFDRN-RSGUCCNWSA-N
MW361.24 g/mol
LogP3.35
Rot. Bonds2

About (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide

(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide (PubChem CID 135576433) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide.

Molecular Properties

Compound Name(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide
PubChem CID135576433
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide
SMILESBr.N#C/C(=C\c1ccc(O)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H16N4O.BrH/c17-11-13(10-12-5-7-14(21)8-6-12)16-19-18-15-4-2-1-3-9-20(15)16;/h5-8,10,21H,1-4,9H2;1H/b13-10+;
InChIKeyDZEYKAMFEIFDRN-RSGUCCNWSA-N
XLogP3.35
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide?
The IUPAC name of (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide (CID 135576433) is (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide.
What is the SMILES notation for (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide?
The canonical SMILES for (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide is Br.N#C/C(=C\c1ccc(O)cc1)c1nnc2n1CCCCC2.
What is the InChIKey of (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide?
The InChIKey is DZEYKAMFEIFDRN-RSGUCCNWSA-N. The full InChI is InChI=1S/C16H16N4O.BrH/c17-11-13(10-12-5-7-14(21)8-6-12)16-19-18-15-4-2-1-3-9-20(15)16;/h5-8,10,21H,1-4,9H2;1H/b13-10+;.
What are the key properties of (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide?
(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide has a molecular weight of 361.24 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide is sourced from PubChem (CID 135576433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).