1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea

C23H23ClN6O2S — CID 50750793

IUPAC1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
SMILESCCCn1cnc2nc(CSc3ccccc3NC(=O)Nc3ccc(C)cc3Cl)cc(=O)n21
InChIInChI=1S/C23H23ClN6O2S/c1-3-10-29-14-25-22-26-16(12-21(31)30(22)29)13-33-20-7-5-4-6-19(20)28-23(32)27-18-9-8-15(2)11-17(18)24/h4-9,11-12,14H,3,10,13H2,1-2H3,(H2,27,28,32)
InChIKeyXTBIIMWHWBFMCV-UHFFFAOYSA-N
MW483.00 g/mol
LogP5.20
Rot. Bonds7

About 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea

1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (PubChem CID 50750793) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
PubChem CID50750793
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
SMILESCCCn1cnc2nc(CSc3ccccc3NC(=O)Nc3ccc(C)cc3Cl)cc(=O)n21
InChIInChI=1S/C23H23ClN6O2S/c1-3-10-29-14-25-22-26-16(12-21(31)30(22)29)13-33-20-7-5-4-6-19(20)28-23(32)27-18-9-8-15(2)11-17(18)24/h4-9,11-12,14H,3,10,13H2,1-2H3,(H2,27,28,32)
InChIKeyXTBIIMWHWBFMCV-UHFFFAOYSA-N
XLogP5.20
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (CID 50750793) is 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is CCCn1cnc2nc(CSc3ccccc3NC(=O)Nc3ccc(C)cc3Cl)cc(=O)n21.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?
The InChIKey is XTBIIMWHWBFMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-3-10-29-14-25-22-26-16(12-21(31)30(22)29)13-33-20-7-5-4-6-19(20)28-23(32)27-18-9-8-15(2)11-17(18)24/h4-9,11-12,14H,3,10,13H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?
1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea has a molecular weight of 483.00 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 50750793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).