1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea

C13H17N5O — CID 155550256

IUPAC1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1ccccc1-n1c(C)nnc1C
InChIInChI=1S/C13H17N5O/c1-9-16-17-10(2)18(9)12-7-5-4-6-11(12)8-15-13(19)14-3/h4-7H,8H2,1-3H3,(H2,14,15,19)
InChIKeyFJQJUGSBSAWXEI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.31
Rot. Bonds3

About 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea

1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea (PubChem CID 155550256) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea
PubChem CID155550256
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1ccccc1-n1c(C)nnc1C
InChIInChI=1S/C13H17N5O/c1-9-16-17-10(2)18(9)12-7-5-4-6-11(12)8-15-13(19)14-3/h4-7H,8H2,1-3H3,(H2,14,15,19)
InChIKeyFJQJUGSBSAWXEI-UHFFFAOYSA-N
XLogP1.31
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea?
The IUPAC name of 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea (CID 155550256) is 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea?
The canonical SMILES for 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea is CNC(=O)NCc1ccccc1-n1c(C)nnc1C.
What is the InChIKey of 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea?
The InChIKey is FJQJUGSBSAWXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-16-17-10(2)18(9)12-7-5-4-6-11(12)8-15-13(19)14-3/h4-7H,8H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea?
1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea has a molecular weight of 259.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]-3-methylurea is sourced from PubChem (CID 155550256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).