[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone

C17H19N7O — CID 56883822

IUPAC[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCc2nnc(CCc3ccccc3)n2CC1
InChIInChI=1S/C17H19N7O/c25-17(14-12-18-22-19-14)23-9-8-16-21-20-15(24(16)11-10-23)7-6-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,18,19,22)
InChIKeyAARHQGOTFASBDO-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.88
Rot. Bonds4

About [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone

[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone (PubChem CID 56883822) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone
PubChem CID56883822
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCc2nnc(CCc3ccccc3)n2CC1
InChIInChI=1S/C17H19N7O/c25-17(14-12-18-22-19-14)23-9-8-16-21-20-15(24(16)11-10-23)7-6-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,18,19,22)
InChIKeyAARHQGOTFASBDO-UHFFFAOYSA-N
XLogP0.88
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone (CID 56883822) is [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCc2nnc(CCc3ccccc3)n2CC1.
What is the InChIKey of [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is AARHQGOTFASBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c25-17(14-12-18-22-19-14)23-9-8-16-21-20-15(24(16)11-10-23)7-6-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,18,19,22).
What are the key properties of [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone?
[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 337.39 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 56883822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).