1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone

C19H25N5O — CID 110268524

IUPAC1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone
SMILESCN1CCc2nnc(C3CCCN3C(=O)Cc3ccccc3)n2CC1
InChIInChI=1S/C19H25N5O/c1-22-11-9-17-20-21-19(24(17)13-12-22)16-8-5-10-23(16)18(25)14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
InChIKeyZCHFULJQEGAJRV-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.67
Rot. Bonds3

About 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone

1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 110268524) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone
PubChem CID110268524
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone
SMILESCN1CCc2nnc(C3CCCN3C(=O)Cc3ccccc3)n2CC1
InChIInChI=1S/C19H25N5O/c1-22-11-9-17-20-21-19(24(17)13-12-22)16-8-5-10-23(16)18(25)14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
InChIKeyZCHFULJQEGAJRV-UHFFFAOYSA-N
XLogP1.67
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
1-[2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 110263652
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506
[2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 110263562
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
2-(3-fluorophenyl)-2-methyl-1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 110262998
2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 95832869
1-[3-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624971
3-(4-methoxyphenyl)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 95833837
1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone
CID 110203986
1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 95832888
2-cyclohexyl-1-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 95833982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone (CID 110268524) is 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone is CN1CCc2nnc(C3CCCN3C(=O)Cc3ccccc3)n2CC1.
What is the InChIKey of 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is ZCHFULJQEGAJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-22-11-9-17-20-21-19(24(17)13-12-22)16-8-5-10-23(16)18(25)14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3.
What are the key properties of 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone?
1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 339.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 110268524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).