1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

C20H25N5O2S — CID 10340902

IUPAC1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCC(O)CNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
InChIInChI=1S/C20H25N5O2S/c1-13(2)19-24-23-18-9-8-16(12-25(18)19)28-17-7-5-4-6-15(17)11-22-20(27)21-10-14(3)26/h4-9,12-14,26H,10-11H2,1-3H3,(H2,21,22,27)
InChIKeyKTXFCIFBGUMIQA-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.18
Rot. Bonds7

About 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (PubChem CID 10340902) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
PubChem CID10340902
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCC(O)CNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
InChIInChI=1S/C20H25N5O2S/c1-13(2)19-24-23-18-9-8-16(12-25(18)19)28-17-7-5-4-6-15(17)11-22-20(27)21-10-14(3)26/h4-9,12-14,26H,10-11H2,1-3H3,(H2,21,22,27)
InChIKeyKTXFCIFBGUMIQA-UHFFFAOYSA-N
XLogP3.18
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The IUPAC name of 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 10340902) is 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CC(O)CNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1.
What is the InChIKey of 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The InChIKey is KTXFCIFBGUMIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-13(2)19-24-23-18-9-8-16(12-25(18)19)28-17-7-5-4-6-15(17)11-22-20(27)21-10-14(3)26/h4-9,12-14,26H,10-11H2,1-3H3,(H2,21,22,27).
What are the key properties of 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea has a molecular weight of 399.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 10340902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).