1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea

C13H17N5O — CID 100767767

IUPAC1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCc1ccccc1CNC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C13H17N5O/c1-10-5-3-4-6-11(10)7-14-13(19)18(2)8-12-15-9-16-17-12/h3-6,9H,7-8H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyGUKHCEHHUOAACC-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.45
Rot. Bonds4

About 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea

1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 100767767) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID100767767
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCc1ccccc1CNC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C13H17N5O/c1-10-5-3-4-6-11(10)7-14-13(19)18(2)8-12-15-9-16-17-12/h3-6,9H,7-8H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyGUKHCEHHUOAACC-UHFFFAOYSA-N
XLogP1.45
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 100767767) is 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea is Cc1ccccc1CNC(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is GUKHCEHHUOAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10-5-3-4-6-11(10)7-14-13(19)18(2)8-12-15-9-16-17-12/h3-6,9H,7-8H2,1-2H3,(H,14,19)(H,15,16,17).
What are the key properties of 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 259.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 100767767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).