3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

C21H27N5OSi — CID 124852726

IUPAC3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NC[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H27N5OSi/c1-17(18-10-12-19(13-11-18)26-15-22-14-24-26)25(2)21(27)23-16-28(3,4)20-8-6-5-7-9-20/h5-15,17H,16H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyVHPUPOVLASDCLJ-KRWDZBQOSA-N
MW393.57 g/mol
LogP3.12
Rot. Bonds6

About 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 124852726) has the molecular formula C21H27N5OSi and a molecular weight of 393.57 g/mol. Its IUPAC name is 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID124852726
Molecular FormulaC21H27N5OSi
Molecular Weight393.57 g/mol
Exact Mass393.20
IUPAC Name3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NC[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H27N5OSi/c1-17(18-10-12-19(13-11-18)26-15-22-14-24-26)25(2)21(27)23-16-28(3,4)20-8-6-5-7-9-20/h5-15,17H,16H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyVHPUPOVLASDCLJ-KRWDZBQOSA-N
XLogP3.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866
1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 56509528
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
N-methyl-4-oxo-4-phenyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9471078
3-[(2S)-1-methoxypropan-2-yl]-1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94173481
3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 47021673
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
3-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 24616051
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
N-methyl-2-(1-phenylpyrazol-4-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51335766
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834

Frequently Asked Questions

What is the IUPAC name of 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 124852726) is 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NC[Si](C)(C)c1ccccc1.
What is the InChIKey of 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is VHPUPOVLASDCLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N5OSi/c1-17(18-10-12-19(13-11-18)26-15-22-14-24-26)25(2)21(27)23-16-28(3,4)20-8-6-5-7-9-20/h5-15,17H,16H2,1-4H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 393.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 124852726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).