3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C13H18N6O2S — CID 91920468

IUPAC3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCn1cnc(S(=O)(=O)N2CCc3nnc(C4CC4)n3CC2)c1
InChIInChI=1S/C13H18N6O2S/c1-17-8-12(14-9-17)22(20,21)18-5-4-11-15-16-13(10-2-3-10)19(11)7-6-18/h8-10H,2-7H2,1H3
InChIKeyYQONOVKEKSKZGM-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.14
Rot. Bonds3

About 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 91920468) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID91920468
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC Name3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCn1cnc(S(=O)(=O)N2CCc3nnc(C4CC4)n3CC2)c1
InChIInChI=1S/C13H18N6O2S/c1-17-8-12(14-9-17)22(20,21)18-5-4-11-15-16-13(10-2-3-10)19(11)7-6-18/h8-10H,2-7H2,1H3
InChIKeyYQONOVKEKSKZGM-UHFFFAOYSA-N
XLogP0.14
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 91920468) is 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cn1cnc(S(=O)(=O)N2CCc3nnc(C4CC4)n3CC2)c1.
What is the InChIKey of 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is YQONOVKEKSKZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-17-8-12(14-9-17)22(20,21)18-5-4-11-15-16-13(10-2-3-10)19(11)7-6-18/h8-10H,2-7H2,1H3.
What are the key properties of 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 322.39 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-(1-methylimidazol-4-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 91920468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).