5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine

C12H18N6O2S — CID 97413606

IUPAC5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESCCS(=O)(=O)N1CCCn2nnc(Cn3ccnc3)c2C1
InChIInChI=1S/C12H18N6O2S/c1-2-21(19,20)17-5-3-6-18-12(9-17)11(14-15-18)8-16-7-4-13-10-16/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyDKSMXVPZYJYPFR-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.08
Rot. Bonds4

About 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine

5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (PubChem CID 97413606) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
PubChem CID97413606
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESCCS(=O)(=O)N1CCCn2nnc(Cn3ccnc3)c2C1
InChIInChI=1S/C12H18N6O2S/c1-2-21(19,20)17-5-3-6-18-12(9-17)11(14-15-18)8-16-7-4-13-10-16/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyDKSMXVPZYJYPFR-UHFFFAOYSA-N
XLogP0.08
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 ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-Cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467120
7-Cyclopropylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467156
8-(1-Methylimidazol-4-yl)sulfonyl-1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97519421
N-methyl-N-{2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide
CID 72932662
5-Cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155857055
N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine
CID 97390182
7-Ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467118
7-Propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467119
7-Butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467122
7-Propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467155
8-Methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97413599
7-Methylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467020

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (CID 97413606) is 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is CCS(=O)(=O)N1CCCn2nnc(Cn3ccnc3)c2C1.
What is the InChIKey of 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The InChIKey is DKSMXVPZYJYPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-2-21(19,20)17-5-3-6-18-12(9-17)11(14-15-18)8-16-7-4-13-10-16/h4,7,10H,2-3,5-6,8-9H2,1H3.
What are the key properties of 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine has a molecular weight of 310.38 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97413606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).