1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea

C16H23N5O2 — CID 164633138

IUPAC1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cccc(C)c1CN(C)C(=O)N[C@@H](C)c1n[nH]c(=O)n1C
InChIInChI=1S/C16H23N5O2/c1-10-7-6-8-11(2)13(10)9-20(4)15(22)17-12(3)14-18-19-16(23)21(14)5/h6-8,12H,9H2,1-5H3,(H,17,22)(H,19,23)/t12-/m0/s1
InChIKeyHEQFXASQMJVFDN-LBPRGKRZSA-N
MW317.39 g/mol
LogP1.63
Rot. Bonds4

About 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea

1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 164633138) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID164633138
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cccc(C)c1CN(C)C(=O)N[C@@H](C)c1n[nH]c(=O)n1C
InChIInChI=1S/C16H23N5O2/c1-10-7-6-8-11(2)13(10)9-20(4)15(22)17-12(3)14-18-19-16(23)21(14)5/h6-8,12H,9H2,1-5H3,(H,17,22)(H,19,23)/t12-/m0/s1
InChIKeyHEQFXASQMJVFDN-LBPRGKRZSA-N
XLogP1.63
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea (CID 164633138) is 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea is Cc1cccc(C)c1CN(C)C(=O)N[C@@H](C)c1n[nH]c(=O)n1C.
What is the InChIKey of 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is HEQFXASQMJVFDN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-10-7-6-8-11(2)13(10)9-20(4)15(22)17-12(3)14-18-19-16(23)21(14)5/h6-8,12H,9H2,1-5H3,(H,17,22)(H,19,23)/t12-/m0/s1.
What are the key properties of 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea?
1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 317.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylphenyl)methyl]-1-methyl-3-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 164633138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).