1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea

C16H18N6OS — CID 68838129

IUPAC1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(CSC)n2n1
InChIInChI=1S/C16H18N6OS/c1-3-18-16(23)20-15-19-14-8-12(11-5-4-6-17-9-11)7-13(10-24-2)22(14)21-15/h4-9H,3,10H2,1-2H3,(H2,18,20,21,23)
InChIKeyXIYVZYXOUFCPCX-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.80
Rot. Bonds5

About 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea

1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea (PubChem CID 68838129) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
PubChem CID68838129
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(CSC)n2n1
InChIInChI=1S/C16H18N6OS/c1-3-18-16(23)20-15-19-14-8-12(11-5-4-6-17-9-11)7-13(10-24-2)22(14)21-15/h4-9H,3,10H2,1-2H3,(H2,18,20,21,23)
InChIKeyXIYVZYXOUFCPCX-UHFFFAOYSA-N
XLogP2.80
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea (CID 68838129) is 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(CSC)n2n1.
What is the InChIKey of 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea?
The InChIKey is XIYVZYXOUFCPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-3-18-16(23)20-15-19-14-8-12(11-5-4-6-17-9-11)7-13(10-24-2)22(14)21-15/h4-9H,3,10H2,1-2H3,(H2,18,20,21,23).
What are the key properties of 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea?
1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea has a molecular weight of 342.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(methylsulfanylmethyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea is sourced from PubChem (CID 68838129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).