2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C29H25N9O4S2 — CID 123851015

IUPAC2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCOC(=O)CSc1n[nH]c(-c2cnc3cccc(-c4cccc(-n5cc(-c6nc(SCC(=O)O)n[nH]6)cn5)c4)c3c2)n1
InChIInChI=1S/C29H25N9O4S2/c1-2-9-42-25(41)16-44-29-32-26(34-37-29)18-11-22-21(7-4-8-23(22)30-12-18)17-5-3-6-20(10-17)38-14-19(13-31-38)27-33-28(36-35-27)43-15-24(39)40/h3-8,10-14H,2,9,15-16H2,1H3,(H,39,40)(H,32,34,37)(H,33,35,36)
InChIKeyKZOPPMJHXMOWEA-UHFFFAOYSA-N
MW627.71 g/mol
LogP4.88
Rot. Bonds12

About 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 123851015) has the molecular formula C29H25N9O4S2 and a molecular weight of 627.71 g/mol. Its IUPAC name is 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID123851015
Molecular FormulaC29H25N9O4S2
Molecular Weight627.71 g/mol
Exact Mass627.15
IUPAC Name2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCOC(=O)CSc1n[nH]c(-c2cnc3cccc(-c4cccc(-n5cc(-c6nc(SCC(=O)O)n[nH]6)cn5)c4)c3c2)n1
InChIInChI=1S/C29H25N9O4S2/c1-2-9-42-25(41)16-44-29-32-26(34-37-29)18-11-22-21(7-4-8-23(22)30-12-18)17-5-3-6-20(10-17)38-14-19(13-31-38)27-33-28(36-35-27)43-15-24(39)40/h3-8,10-14H,2,9,15-16H2,1H3,(H,39,40)(H,32,34,37)(H,33,35,36)
InChIKeyKZOPPMJHXMOWEA-UHFFFAOYSA-N
XLogP4.88
TPSA177.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 123851015) is 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCOC(=O)CSc1n[nH]c(-c2cnc3cccc(-c4cccc(-n5cc(-c6nc(SCC(=O)O)n[nH]6)cn5)c4)c3c2)n1.
What is the InChIKey of 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KZOPPMJHXMOWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N9O4S2/c1-2-9-42-25(41)16-44-29-32-26(34-37-29)18-11-22-21(7-4-8-23(22)30-12-18)17-5-3-6-20(10-17)38-14-19(13-31-38)27-33-28(36-35-27)43-15-24(39)40/h3-8,10-14H,2,9,15-16H2,1H3,(H,39,40)(H,32,34,37)(H,33,35,36).
What are the key properties of 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 627.71 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 123851015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).