3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one

C16H19N5O — CID 135410335

IUPAC3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one
SMILESCCCC1=Nc2nnn(CCc3ccccc3)c2NC(=O)C1
InChIInChI=1S/C16H19N5O/c1-2-6-13-11-14(22)18-16-15(17-13)19-20-21(16)10-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,18,22)
InChIKeyYHTPQKUNCHCEDT-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.74
Rot. Bonds5

About 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one

3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one (PubChem CID 135410335) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one.

Molecular Properties

Compound Name3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one
PubChem CID135410335
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one
SMILESCCCC1=Nc2nnn(CCc3ccccc3)c2NC(=O)C1
InChIInChI=1S/C16H19N5O/c1-2-6-13-11-14(22)18-16-15(17-13)19-20-21(16)10-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,18,22)
InChIKeyYHTPQKUNCHCEDT-UHFFFAOYSA-N
XLogP2.74
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one
CID 10039470
CID 70602235
CID 70602235
6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one
CID 98461287
4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole
CID 149294825
4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione
CID 101404940
1-(12-phenyldodecyl)-1,3-diazinane-2,4,6-trione
CID 69498256
acetamide;propylbenzene
CID 142238516
N-ethyl-1-[1-(2-phenylethyl)tetrazol-5-yl]ethanamine
CID 103085404
ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
CID 103106922
5,5-dimethyl-4-(2-phenylethyl)piperazin-2-one
CID 117024032
1-[2-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-diazinane-2,4-dione
CID 72848519
propylbenzene tetraiodide
CID 23321652

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one?
The IUPAC name of 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one (CID 135410335) is 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one.
What is the SMILES notation for 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one?
The canonical SMILES for 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one is CCCC1=Nc2nnn(CCc3ccccc3)c2NC(=O)C1.
What is the InChIKey of 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one?
The InChIKey is YHTPQKUNCHCEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-2-6-13-11-14(22)18-16-15(17-13)19-20-21(16)10-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,18,22).
What are the key properties of 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one?
3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one has a molecular weight of 297.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one is sourced from PubChem (CID 135410335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).