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

C17H17BrN4O2 — CID 136902581

IUPAC(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nnc3n2CCCCC3)c(Br)cc1O
InChIInChI=1S/C17H17BrN4O2/c1-24-15-8-11(13(18)9-14(15)23)7-12(10-19)17-21-20-16-5-3-2-4-6-22(16)17/h7-9,23H,2-6H2,1H3/b12-7+
InChIKeyVHHMYNFUTMBTQH-KPKJPENVSA-N
MW389.25 g/mol
LogP3.55
Rot. Bonds3

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

(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 136902581) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID136902581
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nnc3n2CCCCC3)c(Br)cc1O
InChIInChI=1S/C17H17BrN4O2/c1-24-15-8-11(13(18)9-14(15)23)7-12(10-19)17-21-20-16-5-3-2-4-6-22(16)17/h7-9,23H,2-6H2,1H3/b12-7+
InChIKeyVHHMYNFUTMBTQH-KPKJPENVSA-N
XLogP3.55
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 136902581) is (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nnc3n2CCCCC3)c(Br)cc1O.
What is the InChIKey of (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is VHHMYNFUTMBTQH-KPKJPENVSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-24-15-8-11(13(18)9-14(15)23)7-12(10-19)17-21-20-16-5-3-2-4-6-22(16)17/h7-9,23H,2-6H2,1H3/b12-7+.
What are the key properties of (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile has a molecular weight of 389.25 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 136902581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).