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

C17H18N4S2 — CID 7876767

IUPAC2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole
SMILESc1ccc(-c2nc(CSc3nnc4n3CCCCC4)cs2)cc1
InChIInChI=1S/C17H18N4S2/c1-3-7-13(8-4-1)16-18-14(11-22-16)12-23-17-20-19-15-9-5-2-6-10-21(15)17/h1,3-4,7-8,11H,2,5-6,9-10,12H2
InChIKeyYWLRBMODJBSFEL-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.42
Rot. Bonds4

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

2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole (PubChem CID 7876767) has the molecular formula C17H18N4S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole
PubChem CID7876767
Molecular FormulaC17H18N4S2
Molecular Weight342.49 g/mol
Exact Mass342.10
IUPAC Name2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole
SMILESc1ccc(-c2nc(CSc3nnc4n3CCCCC4)cs2)cc1
InChIInChI=1S/C17H18N4S2/c1-3-7-13(8-4-1)16-18-14(11-22-16)12-23-17-20-19-15-9-5-2-6-10-21(15)17/h1,3-4,7-8,11H,2,5-6,9-10,12H2
InChIKeyYWLRBMODJBSFEL-UHFFFAOYSA-N
XLogP4.42
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole (CID 7876767) is 2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole is c1ccc(-c2nc(CSc3nnc4n3CCCCC4)cs2)cc1.
What is the InChIKey of 2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole?
The InChIKey is YWLRBMODJBSFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2/c1-3-7-13(8-4-1)16-18-14(11-22-16)12-23-17-20-19-15-9-5-2-6-10-21(15)17/h1,3-4,7-8,11H,2,5-6,9-10,12H2.
What are the key properties of 2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole?
2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole has a molecular weight of 342.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 7876767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).