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

C17H17FN4S — CID 2354445

IUPAC4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
SMILESFc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C17H17FN4S/c18-13-7-5-12(6-8-13)14-11-23-17(19-14)10-16-21-20-15-4-2-1-3-9-22(15)16/h5-8,11H,1-4,9-10H2
InChIKeyQMWLLLMUMCVBPF-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.86
Rot. Bonds3

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

4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (PubChem CID 2354445) has the molecular formula C17H17FN4S and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
PubChem CID2354445
Molecular FormulaC17H17FN4S
Molecular Weight328.42 g/mol
Exact Mass328.12
IUPAC Name4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
SMILESFc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C17H17FN4S/c18-13-7-5-12(6-8-13)14-11-23-17(19-14)10-16-21-20-15-4-2-1-3-9-22(15)16/h5-8,11H,1-4,9-10H2
InChIKeyQMWLLLMUMCVBPF-UHFFFAOYSA-N
XLogP3.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (CID 2354445) is 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is Fc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The InChIKey is QMWLLLMUMCVBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S/c18-13-7-5-12(6-8-13)14-11-23-17(19-14)10-16-21-20-15-4-2-1-3-9-22(15)16/h5-8,11H,1-4,9-10H2.
What are the key properties of 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole has a molecular weight of 328.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 2354445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).