1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea

C19H19N5O3S — CID 24969918

IUPAC1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)Cc2nc(NC(=O)Nc3ccccc3)nnc2C)cc1
InChIInChI=1S/C19H19N5O3S/c1-13-8-10-16(11-9-13)28(26,27)12-17-14(2)23-24-18(21-17)22-19(25)20-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,20,21,22,24,25)
InChIKeyIRHZWRMGZCETGE-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.11
Rot. Bonds5

About 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea

1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea (PubChem CID 24969918) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea
PubChem CID24969918
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)Cc2nc(NC(=O)Nc3ccccc3)nnc2C)cc1
InChIInChI=1S/C19H19N5O3S/c1-13-8-10-16(11-9-13)28(26,27)12-17-14(2)23-24-18(21-17)22-19(25)20-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,20,21,22,24,25)
InChIKeyIRHZWRMGZCETGE-UHFFFAOYSA-N
XLogP3.11
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea
CID 114388344
2-methyl-3-(4-methylphenyl)sulfonyl-N-phenylpropanamide
CID 10245288
1-(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-phenylurea
CID 110472243
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-methylbenzamide
CID 27046784
2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
CID 10544699
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
2-[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7747387
N-phenylacetamide;toluene
CID 175205531
tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate
CID 161392269
1-phenyl-3-[4-(phenylcarbamoylamino)-1,3,5-triazin-2-yl]urea
CID 23876655
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea?
The IUPAC name of 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea (CID 24969918) is 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea is Cc1ccc(S(=O)(=O)Cc2nc(NC(=O)Nc3ccccc3)nnc2C)cc1.
What is the InChIKey of 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea?
The InChIKey is IRHZWRMGZCETGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-13-8-10-16(11-9-13)28(26,27)12-17-14(2)23-24-18(21-17)22-19(25)20-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,20,21,22,24,25).
What are the key properties of 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea?
1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea has a molecular weight of 397.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea is sourced from PubChem (CID 24969918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).