[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol

C11H13ClN4OS2 — CID 80692435

IUPAC[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol
SMILESOCc1sc(Sc2nnc3n2CCCCC3)nc1Cl
InChIInChI=1S/C11H13ClN4OS2/c12-9-7(6-17)18-11(13-9)19-10-15-14-8-4-2-1-3-5-16(8)10/h17H,1-6H2
InChIKeyHKGMPOCLYYONAN-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.76
Rot. Bonds3

About [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol

[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol (PubChem CID 80692435) has the molecular formula C11H13ClN4OS2 and a molecular weight of 316.84 g/mol. Its IUPAC name is [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol
PubChem CID80692435
Molecular FormulaC11H13ClN4OS2
Molecular Weight316.84 g/mol
Exact Mass316.02
IUPAC Name[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol
SMILESOCc1sc(Sc2nnc3n2CCCCC3)nc1Cl
InChIInChI=1S/C11H13ClN4OS2/c12-9-7(6-17)18-11(13-9)19-10-15-14-8-4-2-1-3-5-16(8)10/h17H,1-6H2
InChIKeyHKGMPOCLYYONAN-UHFFFAOYSA-N
XLogP2.76
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

[4-Chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol
CID 80690612
[4-Chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol
CID 80692337
4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 113221109

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol?
The IUPAC name of [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol (CID 80692435) is [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol is OCc1sc(Sc2nnc3n2CCCCC3)nc1Cl.
What is the InChIKey of [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol?
The InChIKey is HKGMPOCLYYONAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS2/c12-9-7(6-17)18-11(13-9)19-10-15-14-8-4-2-1-3-5-16(8)10/h17H,1-6H2.
What are the key properties of [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol?
[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol has a molecular weight of 316.84 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 80692435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).