3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C14H18N6O — CID 167809494

IUPAC3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC=CCOCc1nnc2n1CCN(c1cnccn1)CC2
InChIInChI=1S/C14H18N6O/c1-2-9-21-11-14-18-17-12-3-6-19(7-8-20(12)14)13-10-15-4-5-16-13/h2,4-5,10H,1,3,6-9,11H2
InChIKeyAOBNSMQHKHEMEX-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.83
Rot. Bonds5

About 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 167809494) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID167809494
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC=CCOCc1nnc2n1CCN(c1cnccn1)CC2
InChIInChI=1S/C14H18N6O/c1-2-9-21-11-14-18-17-12-3-6-19(7-8-20(12)14)13-10-15-4-5-16-13/h2,4-5,10H,1,3,6-9,11H2
InChIKeyAOBNSMQHKHEMEX-UHFFFAOYSA-N
XLogP0.83
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 167809494) is 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is C=CCOCc1nnc2n1CCN(c1cnccn1)CC2.
What is the InChIKey of 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is AOBNSMQHKHEMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-2-9-21-11-14-18-17-12-3-6-19(7-8-20(12)14)13-10-15-4-5-16-13/h2,4-5,10H,1,3,6-9,11H2.
What are the key properties of 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 286.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoxymethyl)-7-pyrazin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 167809494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).