N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C23H22FN7OS — CID 55534333

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C23H22FN7OS/c24-19-10-9-17(12-18(19)21-29-28-20-4-2-1-3-11-31(20)21)27-22(32)16-7-5-15(6-8-16)13-33-23-25-14-26-30-23/h5-10,12,14H,1-4,11,13H2,(H,27,32)(H,25,26,30)
InChIKeyXTENBQMLZMSEIO-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.47
Rot. Bonds6

About N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 55534333) has the molecular formula C23H22FN7OS and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID55534333
Molecular FormulaC23H22FN7OS
Molecular Weight463.54 g/mol
Exact Mass463.16
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C23H22FN7OS/c24-19-10-9-17(12-18(19)21-29-28-20-4-2-1-3-11-31(20)21)27-22(32)16-7-5-15(6-8-16)13-33-23-25-14-26-30-23/h5-10,12,14H,1-4,11,13H2,(H,27,32)(H,25,26,30)
InChIKeyXTENBQMLZMSEIO-UHFFFAOYSA-N
XLogP4.47
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 55534333) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is XTENBQMLZMSEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7OS/c24-19-10-9-17(12-18(19)21-29-28-20-4-2-1-3-11-31(20)21)27-22(32)16-7-5-15(6-8-16)13-33-23-25-14-26-30-23/h5-10,12,14H,1-4,11,13H2,(H,27,32)(H,25,26,30).
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 463.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 55534333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).