4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one

C15H17N5O — CID 10039470

IUPAC4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one
SMILESCC1=Nc2nnn(CCc3ccccc3)c2N(C)C(=O)C1
InChIInChI=1S/C15H17N5O/c1-11-10-13(21)19(2)15-14(16-11)17-18-20(15)9-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyYPMHLPANPZZKLL-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.98
Rot. Bonds3

About 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one

4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one (PubChem CID 10039470) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one.

Molecular Properties

Compound Name4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one
PubChem CID10039470
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one
SMILESCC1=Nc2nnn(CCc3ccccc3)c2N(C)C(=O)C1
InChIInChI=1S/C15H17N5O/c1-11-10-13(21)19(2)15-14(16-11)17-18-20(15)9-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyYPMHLPANPZZKLL-UHFFFAOYSA-N
XLogP1.98
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one
CID 135410335
4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione
CID 101404940
4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole
CID 149294825
1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 2187415
(4R)-4-ethyl-1-(2-phenylethyl)azetidin-2-one
CID 135071116
ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
CID 103106922
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
5-methyl-1-(2-phenylethyl)pyrazole
CID 10419930
1-benzyl-2-methylpyrimidine-4,6-dione
CID 58806166
CID 70602235
CID 70602235
3-methyl-2-(2-phenylethyl)-6,7-dihydro-5H-indazol-4-one
CID 141011928
5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide
CID 122226583

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one?
The IUPAC name of 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one (CID 10039470) is 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one.
What is the SMILES notation for 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one?
The canonical SMILES for 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one is CC1=Nc2nnn(CCc3ccccc3)c2N(C)C(=O)C1.
What is the InChIKey of 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one?
The InChIKey is YPMHLPANPZZKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-11-10-13(21)19(2)15-14(16-11)17-18-20(15)9-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3.
What are the key properties of 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one?
4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one has a molecular weight of 283.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one is sourced from PubChem (CID 10039470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).