1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea

C23H24N6OS — CID 46380096

IUPAC1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
SMILESCCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H24N6OS/c1-5-20-16(4)26-22-24-13-25-29(22)21(20)31-19-10-8-17(9-11-19)27-23(30)28-18-7-6-14(2)15(3)12-18/h6-13H,5H2,1-4H3,(H2,27,28,30)
InChIKeyQKDTYQGQTPPUBP-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.41
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea

1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (PubChem CID 46380096) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
PubChem CID46380096
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
SMILESCCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H24N6OS/c1-5-20-16(4)26-22-24-13-25-29(22)21(20)31-19-10-8-17(9-11-19)27-23(30)28-18-7-6-14(2)15(3)12-18/h6-13H,5H2,1-4H3,(H2,27,28,30)
InChIKeyQKDTYQGQTPPUBP-UHFFFAOYSA-N
XLogP5.41
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (CID 46380096) is 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is CCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?
The InChIKey is QKDTYQGQTPPUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-5-20-16(4)26-22-24-13-25-29(22)21(20)31-19-10-8-17(9-11-19)27-23(30)28-18-7-6-14(2)15(3)12-18/h6-13H,5H2,1-4H3,(H2,27,28,30).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?
1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea has a molecular weight of 432.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 46380096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).