1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea

C11H13N5O3 — CID 970134

IUPAC1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCOc1ccc(NC(=O)Nn2cnnc2)cc1OC
InChIInChI=1S/C11H13N5O3/c1-18-9-4-3-8(5-10(9)19-2)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
InChIKeyCMWXFZRBVBYWNF-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.07
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea

1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 970134) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID970134
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCOc1ccc(NC(=O)Nn2cnnc2)cc1OC
InChIInChI=1S/C11H13N5O3/c1-18-9-4-3-8(5-10(9)19-2)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
InChIKeyCMWXFZRBVBYWNF-UHFFFAOYSA-N
XLogP1.07
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea (CID 970134) is 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea is COc1ccc(NC(=O)Nn2cnnc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is CMWXFZRBVBYWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-18-9-4-3-8(5-10(9)19-2)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 263.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 970134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).