1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C16H23N5O3S — CID 167952230

IUPAC1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(Cn1cncn1)NC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23N5O3S/c1-12(9-21-11-17-10-18-21)19-16(22)20(3)13(2)14-5-7-15(8-6-14)25(4,23)24/h5-8,10-13H,9H2,1-4H3,(H,19,22)
InChIKeyFLRBTKGHRXEJQT-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.47
Rot. Bonds6

About 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 167952230) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID167952230
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(Cn1cncn1)NC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23N5O3S/c1-12(9-21-11-17-10-18-21)19-16(22)20(3)13(2)14-5-7-15(8-6-14)25(4,23)24/h5-8,10-13H,9H2,1-4H3,(H,19,22)
InChIKeyFLRBTKGHRXEJQT-UHFFFAOYSA-N
XLogP1.47
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 100657764
3-[1-(4-ethylphenyl)ethyl]-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 119032263
3-[(2S)-1-methoxypropan-2-yl]-1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94173481
3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134040552
1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 95760501
N-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(tetrazol-1-yl)acetamide
CID 95282708
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 91842029
4-[(2,3-dimethylphenyl)sulfamoyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 60518186
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55695530
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea
CID 71940347
1-(4-chlorophenyl)sulfonyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60518157

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 167952230) is 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is CC(Cn1cncn1)NC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is FLRBTKGHRXEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-12(9-21-11-17-10-18-21)19-16(22)20(3)13(2)14-5-7-15(8-6-14)25(4,23)24/h5-8,10-13H,9H2,1-4H3,(H,19,22).
What are the key properties of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 365.46 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 167952230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).