1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea

C13H17N5O — CID 72867320

IUPAC1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea
SMILESCc1ccc(CNC(=O)Nc2cn(C)nn2)cc1C
InChIInChI=1S/C13H17N5O/c1-9-4-5-11(6-10(9)2)7-14-13(19)15-12-8-18(3)17-16-12/h4-6,8H,7H2,1-3H3,(H2,14,15,19)
InChIKeyGDSCINJKLBFCLK-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.75
Rot. Bonds3

About 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea

1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea (PubChem CID 72867320) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea
PubChem CID72867320
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea
SMILESCc1ccc(CNC(=O)Nc2cn(C)nn2)cc1C
InChIInChI=1S/C13H17N5O/c1-9-4-5-11(6-10(9)2)7-14-13(19)15-12-8-18(3)17-16-12/h4-6,8H,7H2,1-3H3,(H2,14,15,19)
InChIKeyGDSCINJKLBFCLK-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methyltriazol-4-yl)-3-[(1-propan-2-ylimidazol-2-yl)methyl]urea
CID 72905357
N-[(3,4-dimethylphenyl)methyl]-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 71841020
2-(4-bromophenyl)-N-(1-methyltriazol-4-yl)acetamide
CID 112535381
N-(1-methyltriazol-4-yl)butanamide
CID 130694162
1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide
CID 110691577
1-(2-amino-4-methoxyphenyl)-3-[(3,4-dimethylphenyl)methyl]urea
CID 143443885
1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 47375852
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 167989757
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 53332630
N-[(3-methoxy-4-methylphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 56818575
1-[(3,4-dimethoxyphenyl)methyl]-3-pyrazin-2-ylurea
CID 110492414
1-(3,4-dimethylphenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 86807518

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea (CID 72867320) is 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea is Cc1ccc(CNC(=O)Nc2cn(C)nn2)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea?
The InChIKey is GDSCINJKLBFCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-4-5-11(6-10(9)2)7-14-13(19)15-12-8-18(3)17-16-12/h4-6,8H,7H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea?
1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea has a molecular weight of 259.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-3-(1-methyltriazol-4-yl)urea is sourced from PubChem (CID 72867320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).