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

C23H23ClN6O2S — CID 50750835

IUPAC1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c(Cl)c1
InChIInChI=1S/C23H23ClN6O2S/c1-14(2)29-13-25-22-26-17(11-21(31)30(22)29)12-33-18-7-5-16(6-8-18)27-23(32)28-20-9-4-15(3)10-19(20)24/h4-11,13-14H,12H2,1-3H3,(H2,27,28,32)
InChIKeyPJWHODXMBLXVJZ-UHFFFAOYSA-N
MW483.00 g/mol
LogP5.37
Rot. Bonds6

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

1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (PubChem CID 50750835) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
PubChem CID50750835
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c(Cl)c1
InChIInChI=1S/C23H23ClN6O2S/c1-14(2)29-13-25-22-26-17(11-21(31)30(22)29)12-33-18-7-5-16(6-8-18)27-23(32)28-20-9-4-15(3)10-19(20)24/h4-11,13-14H,12H2,1-3H3,(H2,27,28,32)
InChIKeyPJWHODXMBLXVJZ-UHFFFAOYSA-N
XLogP5.37
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (CID 50750835) is 1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[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-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?
The InChIKey is PJWHODXMBLXVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-14(2)29-13-25-22-26-17(11-21(31)30(22)29)12-33-18-7-5-16(6-8-18)27-23(32)28-20-9-4-15(3)10-19(20)24/h4-11,13-14H,12H2,1-3H3,(H2,27,28,32).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?
1-(2-chloro-4-methylphenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea has a molecular weight of 483.00 g/mol, XLogP of 5.37, 6 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-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 50750835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).