3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine

C12H12ClN3S — CID 830512

IUPAC3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine
SMILESClc1ccc(-c2nnc3n2CCCCS3)cc1
InChIInChI=1S/C12H12ClN3S/c13-10-5-3-9(4-6-10)11-14-15-12-16(11)7-1-2-8-17-12/h3-6H,1-2,7-8H2
InChIKeyBDRPVZSUFJNESZ-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.48
Rot. Bonds1

About 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine

3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine (PubChem CID 830512) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine
PubChem CID830512
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine
SMILESClc1ccc(-c2nnc3n2CCCCS3)cc1
InChIInChI=1S/C12H12ClN3S/c13-10-5-3-9(4-6-10)11-14-15-12-16(11)7-1-2-8-17-12/h3-6H,1-2,7-8H2
InChIKeyBDRPVZSUFJNESZ-UHFFFAOYSA-N
XLogP3.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine?
The IUPAC name of 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine (CID 830512) is 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine.
What is the SMILES notation for 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine?
The canonical SMILES for 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine is Clc1ccc(-c2nnc3n2CCCCS3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine?
The InChIKey is BDRPVZSUFJNESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c13-10-5-3-9(4-6-10)11-14-15-12-16(11)7-1-2-8-17-12/h3-6H,1-2,7-8H2.
What are the key properties of 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine?
3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine has a molecular weight of 265.77 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine is sourced from PubChem (CID 830512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).