3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C12H20N4O2S — CID 110197129

IUPAC3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCCS(=O)(=O)N1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C12H20N4O2S/c1-2-9-19(17,18)15-6-5-11-13-14-12(10-3-4-10)16(11)8-7-15/h10H,2-9H2,1H3
InChIKeyRXFVCMFLCOKAAG-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.75
Rot. Bonds4

About 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 110197129) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID110197129
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCCS(=O)(=O)N1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C12H20N4O2S/c1-2-9-19(17,18)15-6-5-11-13-14-12(10-3-4-10)16(11)8-7-15/h10H,2-9H2,1H3
InChIKeyRXFVCMFLCOKAAG-UHFFFAOYSA-N
XLogP0.75
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 110197129) is 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CCCS(=O)(=O)N1CCc2nnc(C3CC3)n2CC1.
What is the InChIKey of 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is RXFVCMFLCOKAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-2-9-19(17,18)15-6-5-11-13-14-12(10-3-4-10)16(11)8-7-15/h10H,2-9H2,1H3.
What are the key properties of 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 284.38 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-propylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 110197129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).