1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

C20H25N5O2S — CID 121240686

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESCOc1ccc(CCNC(=O)NC(CCSC)c2nnc3ccccn23)cc1
InChIInChI=1S/C20H25N5O2S/c1-27-16-8-6-15(7-9-16)10-12-21-20(26)22-17(11-14-28-2)19-24-23-18-5-3-4-13-25(18)19/h3-9,13,17H,10-12,14H2,1-2H3,(H2,21,22,26)
InChIKeyRGZRUCVMZLSYTI-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.07
Rot. Bonds9

About 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (PubChem CID 121240686) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
PubChem CID121240686
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESCOc1ccc(CCNC(=O)NC(CCSC)c2nnc3ccccn23)cc1
InChIInChI=1S/C20H25N5O2S/c1-27-16-8-6-15(7-9-16)10-12-21-20(26)22-17(11-14-28-2)19-24-23-18-5-3-4-13-25(18)19/h3-9,13,17H,10-12,14H2,1-2H3,(H2,21,22,26)
InChIKeyRGZRUCVMZLSYTI-UHFFFAOYSA-N
XLogP3.07
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (CID 121240686) is 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is COc1ccc(CCNC(=O)NC(CCSC)c2nnc3ccccn23)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The InChIKey is RGZRUCVMZLSYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-27-16-8-6-15(7-9-16)10-12-21-20(26)22-17(11-14-28-2)19-24-23-18-5-3-4-13-25(18)19/h3-9,13,17H,10-12,14H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea has a molecular weight of 399.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 121240686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).