(3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid

C30H31N3O4S — CID 131968973

IUPAC(3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccc(OCCCSC)cc3C)cn3ncnc23)cc1
InChIInChI=1S/C30H31N3O4S/c1-4-6-23(17-29(34)35)22-7-9-26(10-8-22)37-19-25-16-24(18-33-30(25)31-20-32-33)28-12-11-27(15-21(28)2)36-13-5-14-38-3/h7-12,15-16,18,20,23H,5,13-14,17,19H2,1-3H3,(H,34,35)/t23-/m0/s1
InChIKeyNFDBMLFYLLCBPJ-QHCPKHFHSA-N
MW529.66 g/mol
LogP6.00
Rot. Bonds12

About (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 131968973) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID131968973
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name(3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccc(OCCCSC)cc3C)cn3ncnc23)cc1
InChIInChI=1S/C30H31N3O4S/c1-4-6-23(17-29(34)35)22-7-9-26(10-8-22)37-19-25-16-24(18-33-30(25)31-20-32-33)28-12-11-27(15-21(28)2)36-13-5-14-38-3/h7-12,15-16,18,20,23H,5,13-14,17,19H2,1-3H3,(H,34,35)/t23-/m0/s1
InChIKeyNFDBMLFYLLCBPJ-QHCPKHFHSA-N
XLogP6.00
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid (CID 131968973) is (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccc(OCCCSC)cc3C)cn3ncnc23)cc1.
What is the InChIKey of (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is NFDBMLFYLLCBPJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-4-6-23(17-29(34)35)22-7-9-26(10-8-22)37-19-25-16-24(18-33-30(25)31-20-32-33)28-12-11-27(15-21(28)2)36-13-5-14-38-3/h7-12,15-16,18,20,23H,5,13-14,17,19H2,1-3H3,(H,34,35)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 529.66 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 131968973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).