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

C13H20N6O2S — CID 118739258

IUPAC6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1nc(C)n(CC2CN(S(C)(=O)=O)Cc3nccn3C2)n1
InChIInChI=1S/C13H20N6O2S/c1-10-15-11(2)19(16-10)8-12-6-17-5-4-14-13(17)9-18(7-12)22(3,20)21/h4-5,12H,6-9H2,1-3H3
InChIKeyUEVMZXXMSDRCAC-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.18
Rot. Bonds3

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

6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118739258) has the molecular formula C13H20N6O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-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-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118739258
Molecular FormulaC13H20N6O2S
Molecular Weight324.41 g/mol
Exact Mass324.14
IUPAC Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1nc(C)n(CC2CN(S(C)(=O)=O)Cc3nccn3C2)n1
InChIInChI=1S/C13H20N6O2S/c1-10-15-11(2)19(16-10)8-12-6-17-5-4-14-13(17)9-18(7-12)22(3,20)21/h4-5,12H,6-9H2,1-3H3
InChIKeyUEVMZXXMSDRCAC-UHFFFAOYSA-N
XLogP0.18
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739694
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
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine
CID 70714240
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
4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(methylsulfonyl)piperidine
CID 72838508
4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(methylsulfonyl)piperidine
CID 72891880

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-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-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118739258) is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is Cc1nc(C)n(CC2CN(S(C)(=O)=O)Cc3nccn3C2)n1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is UEVMZXXMSDRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2S/c1-10-15-11(2)19(16-10)8-12-6-17-5-4-14-13(17)9-18(7-12)22(3,20)21/h4-5,12H,6-9H2,1-3H3.
What are the key properties of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 324.41 g/mol, XLogP of 0.18, 3 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-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118739258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).