2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole

C12H13F3N4O2S2 — CID 154735923

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1nc(C(F)(F)F)cs1)c1nnc2n1CCCCC2
InChIInChI=1S/C12H13F3N4O2S2/c13-12(14,15)8-6-22-10(16-8)7-23(20,21)11-18-17-9-4-2-1-3-5-19(9)11/h6H,1-5,7H2
InChIKeyAMNSCPFMARJMRG-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.45
Rot. Bonds3

About 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 154735923) has the molecular formula C12H13F3N4O2S2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole
PubChem CID154735923
Molecular FormulaC12H13F3N4O2S2
Molecular Weight366.39 g/mol
Exact Mass366.04
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1nc(C(F)(F)F)cs1)c1nnc2n1CCCCC2
InChIInChI=1S/C12H13F3N4O2S2/c13-12(14,15)8-6-22-10(16-8)7-23(20,21)11-18-17-9-4-2-1-3-5-19(9)11/h6H,1-5,7H2
InChIKeyAMNSCPFMARJMRG-UHFFFAOYSA-N
XLogP2.45
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole (CID 154735923) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole is O=S(=O)(Cc1nc(C(F)(F)F)cs1)c1nnc2n1CCCCC2.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is AMNSCPFMARJMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2S2/c13-12(14,15)8-6-22-10(16-8)7-23(20,21)11-18-17-9-4-2-1-3-5-19(9)11/h6H,1-5,7H2.
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 366.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 154735923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).