2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid

C33H27N5O2S — CID 130375503

IUPAC2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid
SMILESCNc1cc(SC(C(=O)O)c2ccccc2)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C33H27N5O2S/c1-34-28-22-27(41-30(32(39)40)23-14-6-2-7-15-23)29-31(35-28)38(37-36-29)33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,30H,1H3,(H,34,35)(H,39,40)
InChIKeySGNILXUCZWVOAM-UHFFFAOYSA-N
MW557.68 g/mol
LogP6.63
Rot. Bonds9

About 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid

2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid (PubChem CID 130375503) has the molecular formula C33H27N5O2S and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid
PubChem CID130375503
Molecular FormulaC33H27N5O2S
Molecular Weight557.68 g/mol
Exact Mass557.19
IUPAC Name2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid
SMILESCNc1cc(SC(C(=O)O)c2ccccc2)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C33H27N5O2S/c1-34-28-22-27(41-30(32(39)40)23-14-6-2-7-15-23)29-31(35-28)38(37-36-29)33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,30H,1H3,(H,34,35)(H,39,40)
InChIKeySGNILXUCZWVOAM-UHFFFAOYSA-N
XLogP6.63
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid (CID 130375503) is 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid is CNc1cc(SC(C(=O)O)c2ccccc2)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.
What is the InChIKey of 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid?
The InChIKey is SGNILXUCZWVOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2S/c1-34-28-22-27(41-30(32(39)40)23-14-6-2-7-15-23)29-31(35-28)38(37-36-29)33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,30H,1H3,(H,34,35)(H,39,40).
What are the key properties of 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid?
2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid has a molecular weight of 557.68 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 130375503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).