2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide

C25H23N5OS — CID 55343575

IUPAC2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C25H23N5OS/c31-24(21-13-8-15-26-25(21)32-20-11-3-1-4-12-20)27-19-10-7-9-18(17-19)23-29-28-22-14-5-2-6-16-30(22)23/h1,3-4,7-13,15,17H,2,5-6,14,16H2,(H,27,31)
InChIKeyJJLMLOZWKRJHRF-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.47
Rot. Bonds5

About 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide

2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide (PubChem CID 55343575) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
PubChem CID55343575
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C25H23N5OS/c31-24(21-13-8-15-26-25(21)32-20-11-3-1-4-12-20)27-19-10-7-9-18(17-19)23-29-28-22-14-5-2-6-16-30(22)23/h1,3-4,7-13,15,17H,2,5-6,14,16H2,(H,27,31)
InChIKeyJJLMLOZWKRJHRF-UHFFFAOYSA-N
XLogP5.47
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide (CID 55343575) is 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccnc1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is JJLMLOZWKRJHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c31-24(21-13-8-15-26-25(21)32-20-11-3-1-4-12-20)27-19-10-7-9-18(17-19)23-29-28-22-14-5-2-6-16-30(22)23/h1,3-4,7-13,15,17H,2,5-6,14,16H2,(H,27,31).
What are the key properties of 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide?
2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 55343575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).