1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea

C18H25N5O3 — CID 164641824

IUPAC1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESCOc1ccc(CN(C)C(=O)NCc2nc([C@@H]3CCCO3)n[nH]2)cc1C
InChIInChI=1S/C18H25N5O3/c1-12-9-13(6-7-14(12)25-3)11-23(2)18(24)19-10-16-20-17(22-21-16)15-5-4-8-26-15/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,24)(H,20,21,22)/t15-/m0/s1
InChIKeyIGAWXVFSKXKAIR-HNNXBMFYSA-N
MW359.43 g/mol
LogP2.31
Rot. Bonds6

About 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea

1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea (PubChem CID 164641824) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea
PubChem CID164641824
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESCOc1ccc(CN(C)C(=O)NCc2nc([C@@H]3CCCO3)n[nH]2)cc1C
InChIInChI=1S/C18H25N5O3/c1-12-9-13(6-7-14(12)25-3)11-23(2)18(24)19-10-16-20-17(22-21-16)15-5-4-8-26-15/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,24)(H,20,21,22)/t15-/m0/s1
InChIKeyIGAWXVFSKXKAIR-HNNXBMFYSA-N
XLogP2.31
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea?
The IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea (CID 164641824) is 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea is COc1ccc(CN(C)C(=O)NCc2nc([C@@H]3CCCO3)n[nH]2)cc1C.
What is the InChIKey of 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea?
The InChIKey is IGAWXVFSKXKAIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-12-9-13(6-7-14(12)25-3)11-23(2)18(24)19-10-16-20-17(22-21-16)15-5-4-8-26-15/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,24)(H,20,21,22)/t15-/m0/s1.
What are the key properties of 1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea?
1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea has a molecular weight of 359.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 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-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea is sourced from PubChem (CID 164641824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).