3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine

C11H12N4S — CID 157014981

IUPAC3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
SMILESc1cncc(-c2nnc3n2CCSCC3)c1
InChIInChI=1S/C11H12N4S/c1-2-9(8-12-4-1)11-14-13-10-3-6-16-7-5-15(10)11/h1-2,4,8H,3,5-7H2
InChIKeyKGWVEUVJMKSJKQ-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.63
Rot. Bonds1

About 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine

3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine (PubChem CID 157014981) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine.

Molecular Properties

Compound Name3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
PubChem CID157014981
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
SMILESc1cncc(-c2nnc3n2CCSCC3)c1
InChIInChI=1S/C11H12N4S/c1-2-9(8-12-4-1)11-14-13-10-3-6-16-7-5-15(10)11/h1-2,4,8H,3,5-7H2
InChIKeyKGWVEUVJMKSJKQ-UHFFFAOYSA-N
XLogP1.63
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
7-[bis(4-chlorophenyl)methyl]-3-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 168958173
8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid
CID 110201341
8-methyl-3-pyridin-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586991
N-methyl-N-propyl-3-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 138043955
2,3-dihydro-1H-inden-4-yl-(3-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 127613842
N-cyclopropyl-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740493
6-propan-2-yl-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazin-6-ium
CID 7052244
5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 47296146
3-[1-[1-(thiolan-3-yl)piperidin-4-yl]triazol-4-yl]pyridine
CID 45243217
(6R)-6-(phenylsulfanylmethyl)-3-pyridin-3-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 97260385
3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 103063641

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine?
The IUPAC name of 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine (CID 157014981) is 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine.
What is the SMILES notation for 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine?
The canonical SMILES for 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine is c1cncc(-c2nnc3n2CCSCC3)c1.
What is the InChIKey of 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine?
The InChIKey is KGWVEUVJMKSJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-2-9(8-12-4-1)11-14-13-10-3-6-16-7-5-15(10)11/h1-2,4,8H,3,5-7H2.
What are the key properties of 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine?
3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine has a molecular weight of 232.31 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine is sourced from PubChem (CID 157014981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).