[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate

C20H26N4O2 — CID 2319013

IUPAC[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)Oc1ccccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C20H26N4O2/c25-20(21-15-9-3-1-4-10-15)26-17-12-7-6-11-16(17)19-23-22-18-13-5-2-8-14-24(18)19/h6-7,11-12,15H,1-5,8-10,13-14H2,(H,21,25)
InChIKeyYRECYLODAFFLEU-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.09
Rot. Bonds3

About [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate

[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate (PubChem CID 2319013) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate
PubChem CID2319013
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)Oc1ccccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C20H26N4O2/c25-20(21-15-9-3-1-4-10-15)26-17-12-7-6-11-16(17)19-23-22-18-13-5-2-8-14-24(18)19/h6-7,11-12,15H,1-5,8-10,13-14H2,(H,21,25)
InChIKeyYRECYLODAFFLEU-UHFFFAOYSA-N
XLogP4.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate?
The IUPAC name of [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate (CID 2319013) is [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate.
What is the SMILES notation for [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate?
The canonical SMILES for [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate is O=C(NC1CCCCC1)Oc1ccccc1-c1nnc2n1CCCCC2.
What is the InChIKey of [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate?
The InChIKey is YRECYLODAFFLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-20(21-15-9-3-1-4-10-15)26-17-12-7-6-11-16(17)19-23-22-18-13-5-2-8-14-24(18)19/h6-7,11-12,15H,1-5,8-10,13-14H2,(H,21,25).
What are the key properties of [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate?
[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate has a molecular weight of 354.45 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate is sourced from PubChem (CID 2319013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).