ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate

C9H14N4O2 — CID 118394560

IUPACethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)CCNCC2
InChIInChI=1S/C9H14N4O2/c1-2-15-9(14)8-11-7-3-4-10-5-6-13(7)12-8/h10H,2-6H2,1H3
InChIKeyOJKBEUCZNTXIRA-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.40
Rot. Bonds2

About ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate

ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate (PubChem CID 118394560) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate
PubChem CID118394560
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Nameethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)CCNCC2
InChIInChI=1S/C9H14N4O2/c1-2-15-9(14)8-11-7-3-4-10-5-6-13(7)12-8/h10H,2-6H2,1H3
InChIKeyOJKBEUCZNTXIRA-UHFFFAOYSA-N
XLogP-0.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate with MolForge

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Related Compounds

ethyl 3-(aminomethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 146155006
ethyl 3-[(1S)-1-aminopropyl]-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 155978187
ethyl 3-(aminomethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 146155007
5,6,7,8-Tetrahydro-4H-1,2,3A,6-tetraaza-azulene-3-carboxylic acid ethyl ester trifluoroacetate
CID 170907284
ethyl 5-(aminomethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 22716011
ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate
CID 89791002
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid
CID 118394539
7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate
CID 118394547
3-Ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid
CID 123447829
7-Methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid
CID 124184045
Ethyl 5-(2-aminoethyl)-1-propyl-1,2,4-triazole-3-carboxylate
CID 124184056
Ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate
CID 140765344

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate?
The IUPAC name of ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate (CID 118394560) is ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate.
What is the SMILES notation for ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate?
The canonical SMILES for ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate is CCOC(=O)c1nc2n(n1)CCNCC2.
What is the InChIKey of ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate?
The InChIKey is OJKBEUCZNTXIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-2-15-9(14)8-11-7-3-4-10-5-6-13(7)12-8/h10H,2-6H2,1H3.
What are the key properties of ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate?
ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate has a molecular weight of 210.24 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 118394560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).