1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea

C13H12ClN5O2S — CID 75506469

IUPAC1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESO=C(NCC(O)c1ccsc1)Nc1nc2ccc(Cl)cn2n1
InChIInChI=1S/C13H12ClN5O2S/c14-9-1-2-11-16-12(18-19(11)6-9)17-13(21)15-5-10(20)8-3-4-22-7-8/h1-4,6-7,10,20H,5H2,(H2,15,17,18,21)
InChIKeyPFEWIVLBZDBYMH-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.30
Rot. Bonds4

About 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea

1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (PubChem CID 75506469) has the molecular formula C13H12ClN5O2S and a molecular weight of 337.79 g/mol. Its IUPAC name is 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
PubChem CID75506469
Molecular FormulaC13H12ClN5O2S
Molecular Weight337.79 g/mol
Exact Mass337.04
IUPAC Name1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESO=C(NCC(O)c1ccsc1)Nc1nc2ccc(Cl)cn2n1
InChIInChI=1S/C13H12ClN5O2S/c14-9-1-2-11-16-12(18-19(11)6-9)17-13(21)15-5-10(20)8-3-4-22-7-8/h1-4,6-7,10,20H,5H2,(H2,15,17,18,21)
InChIKeyPFEWIVLBZDBYMH-UHFFFAOYSA-N
XLogP2.30
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (CID 75506469) is 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is O=C(NCC(O)c1ccsc1)Nc1nc2ccc(Cl)cn2n1.
What is the InChIKey of 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The InChIKey is PFEWIVLBZDBYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2S/c14-9-1-2-11-16-12(18-19(11)6-9)17-13(21)15-5-10(20)8-3-4-22-7-8/h1-4,6-7,10,20H,5H2,(H2,15,17,18,21).
What are the key properties of 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea has a molecular weight of 337.79 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 75506469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).