1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea

C35H34ClN7O4S2 — CID 135453160

About 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea

1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea (PubChem CID 135453160) has the molecular formula C35H34ClN7O4S2 and a molecular weight of 716.29 g/mol. Its IUPAC name is 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea
• PubChem CID: 135453160
• Molecular Formula: C35H34ClN7O4S2
• Molecular Weight: 716.29 g/mol
• Exact Mass: 715.18
• IUPAC Name: 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea
• SMILES: CSC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cc(Cl)ccc4O)n3c2)n(-c2ccc(OCCO)cc2)n1
• InChI: InChI=1S/C35H34ClN7O4S2/c1-35(2,48-3)30-19-32(43(41-30)24-9-11-25(12-10-24)47-17-16-44)38-34(46)37-20-22-6-4-5-7-29(22)49-26-13-15-31-39-40-33(42(31)21-26)27-18-23(36)8-14-28(27)45/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
• InChIKey: POFZVMALIAMXOA-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 138.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.29
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea?

The IUPAC name of 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea (CID 135453160) is 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea is CSC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cc(Cl)ccc4O)n3c2)n(-c2ccc(OCCO)cc2)n1.

What is the InChIKey of 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea?

The InChIKey is POFZVMALIAMXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN7O4S2/c1-35(2,48-3)30-19-32(43(41-30)24-9-11-25(12-10-24)47-17-16-44)38-34(46)37-20-22-6-4-5-7-29(22)49-26-13-15-31-39-40-33(42(31)21-26)27-18-23(36)8-14-28(27)45/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46).

What are the key properties of 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea?

1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea has a molecular weight of 716.29 g/mol, XLogP of 7.38, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[3-(5-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 135453160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).