1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C17H25N5O — CID 97072083

IUPAC1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1cccc([C@@H](NC(=O)NCc2ncnn2C)C(C)(C)C)c1
InChIInChI=1S/C17H25N5O/c1-12-7-6-8-13(9-12)15(17(2,3)4)21-16(23)18-10-14-19-11-20-22(14)5/h6-9,11,15H,10H2,1-5H3,(H2,18,21,23)/t15-/m1/s1
InChIKeyDQLPVGNCXLVAQH-OAHLLOKOSA-N
MW315.42 g/mol
LogP2.71
Rot. Bonds4

About 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 97072083) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID97072083
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1cccc([C@@H](NC(=O)NCc2ncnn2C)C(C)(C)C)c1
InChIInChI=1S/C17H25N5O/c1-12-7-6-8-13(9-12)15(17(2,3)4)21-16(23)18-10-14-19-11-20-22(14)5/h6-9,11,15H,10H2,1-5H3,(H2,18,21,23)/t15-/m1/s1
InChIKeyDQLPVGNCXLVAQH-OAHLLOKOSA-N
XLogP2.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71924348
1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 97245239
1-(3-hydroxy-3-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 111483104
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 111483103
3,3-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 115681286
N-(2-methoxyethyl)-2-(3-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79422698
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707344
4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122005305
1-[(R)-cyclopentyl-(2-fluorophenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 96537537
1-[(3-cyclohexyloxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71990119
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 75468565
3-[(1R)-2,2-dimethyl-1-(3-methylphenyl)propyl]-1-methyl-1-(pyrazin-2-ylmethyl)urea
CID 97072080

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 97072083) is 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is Cc1cccc([C@@H](NC(=O)NCc2ncnn2C)C(C)(C)C)c1.
What is the InChIKey of 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is DQLPVGNCXLVAQH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N5O/c1-12-7-6-8-13(9-12)15(17(2,3)4)21-16(23)18-10-14-19-11-20-22(14)5/h6-9,11,15H,10H2,1-5H3,(H2,18,21,23)/t15-/m1/s1.
What are the key properties of 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 315.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 97072083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).