6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C14H22N6O2S — CID 118739694

IUPAC6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCS(=O)(=O)N1Cc2nccn2CC(Cn2nc(C)nc2C)C1
InChIInChI=1S/C14H22N6O2S/c1-4-23(21,22)19-8-13(7-18-6-5-15-14(18)10-19)9-20-12(3)16-11(2)17-20/h5-6,13H,4,7-10H2,1-3H3
InChIKeyHDVPMFSIRGOBFC-UHFFFAOYSA-N
MW338.44 g/mol
LogP0.57
Rot. Bonds4

About 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118739694) has the molecular formula C14H22N6O2S and a molecular weight of 338.44 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118739694
Molecular FormulaC14H22N6O2S
Molecular Weight338.44 g/mol
Exact Mass338.15
IUPAC Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCS(=O)(=O)N1Cc2nccn2CC(Cn2nc(C)nc2C)C1
InChIInChI=1S/C14H22N6O2S/c1-4-23(21,22)19-8-13(7-18-6-5-15-14(18)10-19)9-20-12(3)16-11(2)17-20/h5-6,13H,4,7-10H2,1-3H3
InChIKeyHDVPMFSIRGOBFC-UHFFFAOYSA-N
XLogP0.57
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(isopropylsulfonyl)piperidine
CID 72860784
8-Ethylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739158
8-Methylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739165
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739258
8-Propylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118740747
8-Ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118740749
8-Cyclopropylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118740750
N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine
CID 118743097
8-Propylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743103
3-cyclopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91920468
7-Propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467155
1-(8-cyclopropylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)-N,N-dimethylmethanamine
CID 131642135

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118739694) is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is CCS(=O)(=O)N1Cc2nccn2CC(Cn2nc(C)nc2C)C1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is HDVPMFSIRGOBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2S/c1-4-23(21,22)19-8-13(7-18-6-5-15-14(18)10-19)9-20-12(3)16-11(2)17-20/h5-6,13H,4,7-10H2,1-3H3.
What are the key properties of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 338.44 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118739694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).