7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C13H20N6O2S — CID 97467155

IUPAC7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCCCS(=O)(=O)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C13H20N6O2S/c1-2-7-22(20,21)18-4-3-13-15-8-12(19(13)6-5-18)9-17-11-14-10-16-17/h8,10-11H,2-7,9H2,1H3
InChIKeyUYCHXHFHAFHQDX-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.12
Rot. Bonds5

About 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467155) has the molecular formula C13H20N6O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467155
Molecular FormulaC13H20N6O2S
Molecular Weight324.41 g/mol
Exact Mass324.14
IUPAC Name7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCCCS(=O)(=O)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C13H20N6O2S/c1-2-7-22(20,21)18-4-3-13-15-8-12(19(13)6-5-18)9-17-11-14-10-16-17/h8,10-11H,2-7,9H2,1H3
InChIKeyUYCHXHFHAFHQDX-UHFFFAOYSA-N
XLogP0.12
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467155) is 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is CCCS(=O)(=O)N1CCc2ncc(Cn3cncn3)n2CC1.
What is the InChIKey of 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is UYCHXHFHAFHQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2S/c1-2-7-22(20,21)18-4-3-13-15-8-12(19(13)6-5-18)9-17-11-14-10-16-17/h8,10-11H,2-7,9H2,1H3.
What are the key properties of 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 324.41 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propylsulfonyl-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).