1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C16H23N5O2 — CID 95760501

IUPAC1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCOc1ccc(CN(C)C(=O)N[C@H](C)Cn2cncn2)cc1C
InChIInChI=1S/C16H23N5O2/c1-12-7-14(5-6-15(12)23-4)9-20(3)16(22)19-13(2)8-21-11-17-10-18-21/h5-7,10-11,13H,8-9H2,1-4H3,(H,19,22)/t13-/m1/s1
InChIKeyOXSYBAQLNMUGLG-CYBMUJFWSA-N
MW317.39 g/mol
LogP1.83
Rot. Bonds6

About 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 95760501) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID95760501
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCOc1ccc(CN(C)C(=O)N[C@H](C)Cn2cncn2)cc1C
InChIInChI=1S/C16H23N5O2/c1-12-7-14(5-6-15(12)23-4)9-20(3)16(22)19-13(2)8-21-11-17-10-18-21/h5-7,10-11,13H,8-9H2,1-4H3,(H,19,22)/t13-/m1/s1
InChIKeyOXSYBAQLNMUGLG-CYBMUJFWSA-N
XLogP1.83
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 95383507
3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 95302643
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18145614
1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 126440605
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
CID 82129654
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 167952230
1-methyl-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 126439974
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]butanoic acid
CID 65060900
3-amino-2-hydroxy-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropanamide
CID 115180628
(2S)-2-amino-N-[(4-methoxy-3-methylphenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 119766961
2-[[2-(4-methoxy-3-methylphenyl)acetyl]-methylamino]propanoic acid
CID 110834445
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]ethanol
CID 115216225

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 95760501) is 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is COc1ccc(CN(C)C(=O)N[C@H](C)Cn2cncn2)cc1C.
What is the InChIKey of 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is OXSYBAQLNMUGLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12-7-14(5-6-15(12)23-4)9-20(3)16(22)19-13(2)8-21-11-17-10-18-21/h5-7,10-11,13H,8-9H2,1-4H3,(H,19,22)/t13-/m1/s1.
What are the key properties of 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 317.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 95760501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).