3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine

C13H20N6O — CID 97410127

IUPAC3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESCOCc1nnn2c1CN(Cc1nccn1C)CCC2
InChIInChI=1S/C13H20N6O/c1-17-7-4-14-13(17)9-18-5-3-6-19-12(8-18)11(10-20-2)15-16-19/h4,7H,3,5-6,8-10H2,1-2H3
InChIKeyGBVPIQTVVLHCTL-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.56
Rot. Bonds4

About 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine

3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (PubChem CID 97410127) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
PubChem CID97410127
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESCOCc1nnn2c1CN(Cc1nccn1C)CCC2
InChIInChI=1S/C13H20N6O/c1-17-7-4-14-13(17)9-18-5-3-6-19-12(8-18)11(10-20-2)15-16-19/h4,7H,3,5-6,8-10H2,1-2H3
InChIKeyGBVPIQTVVLHCTL-UHFFFAOYSA-N
XLogP0.56
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The IUPAC name of 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (CID 97410127) is 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is COCc1nnn2c1CN(Cc1nccn1C)CCC2.
What is the InChIKey of 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The InChIKey is GBVPIQTVVLHCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-17-7-4-14-13(17)9-18-5-3-6-19-12(8-18)11(10-20-2)15-16-19/h4,7H,3,5-6,8-10H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine has a molecular weight of 276.34 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97410127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).