8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C12H18N6O2S — CID 118740749

IUPAC8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCS(=O)(=O)N1Cc2nccn2CC(Cn2cncn2)C1
InChIInChI=1S/C12H18N6O2S/c1-2-21(19,20)18-7-11(6-17-10-13-9-15-17)5-16-4-3-14-12(16)8-18/h3-4,9-11H,2,5-8H2,1H3
InChIKeyITAXJINSXBTJMH-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.04
Rot. Bonds4

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

8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118740749) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118740749
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCS(=O)(=O)N1Cc2nccn2CC(Cn2cncn2)C1
InChIInChI=1S/C12H18N6O2S/c1-2-21(19,20)18-7-11(6-17-10-13-9-15-17)5-16-4-3-14-12(16)8-18/h3-4,9-11H,2,5-8H2,1H3
InChIKeyITAXJINSXBTJMH-UHFFFAOYSA-N
XLogP-0.04
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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-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 8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118740749) is 8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is CCS(=O)(=O)N1Cc2nccn2CC(Cn2cncn2)C1.
What is the InChIKey of 8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is ITAXJINSXBTJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-2-21(19,20)18-7-11(6-17-10-13-9-15-17)5-16-4-3-14-12(16)8-18/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of 8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 310.38 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118740749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).