3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C16H18N4 — CID 138378454

IUPAC3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(Cc3nnc4n3CCCCC4)c[nH]c2c1
InChIInChI=1S/C16H18N4/c1-2-8-15-18-19-16(20(15)9-5-1)10-12-11-17-14-7-4-3-6-13(12)14/h3-4,6-7,11,17H,1-2,5,8-10H2
InChIKeyCJRSOLVWKKVBNK-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.08
Rot. Bonds2

About 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 138378454) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID138378454
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(Cc3nnc4n3CCCCC4)c[nH]c2c1
InChIInChI=1S/C16H18N4/c1-2-8-15-18-19-16(20(15)9-5-1)10-12-11-17-14-7-4-3-6-13(12)14/h3-4,6-7,11,17H,1-2,5,8-10H2
InChIKeyCJRSOLVWKKVBNK-UHFFFAOYSA-N
XLogP3.08
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 138378454) is 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc2c(Cc3nnc4n3CCCCC4)c[nH]c2c1.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is CJRSOLVWKKVBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-8-15-18-19-16(20(15)9-5-1)10-12-11-17-14-7-4-3-6-13(12)14/h3-4,6-7,11,17H,1-2,5,8-10H2.
What are the key properties of 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 266.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 138378454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).