1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea

C16H17N5O2 — CID 893687

IUPAC1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea
SMILESCOc1ccc(N(C)C(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H17N5O2/c1-20(12-5-7-13(23-3)8-6-12)16(22)17-11-4-9-15-14(10-11)18-19-21(15)2/h4-10H,1-3H3,(H,17,22)
InChIKeyXVMYWSXJMUXOAC-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.65
Rot. Bonds3

About 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea

1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 893687) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID893687
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea
SMILESCOc1ccc(N(C)C(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H17N5O2/c1-20(12-5-7-13(23-3)8-6-12)16(22)17-11-4-9-15-14(10-11)18-19-21(15)2/h4-10H,1-3H3,(H,17,22)
InChIKeyXVMYWSXJMUXOAC-UHFFFAOYSA-N
XLogP2.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea (CID 893687) is 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea is COc1ccc(N(C)C(=O)Nc2ccc3c(c2)nnn3C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is XVMYWSXJMUXOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-20(12-5-7-13(23-3)8-6-12)16(22)17-11-4-9-15-14(10-11)18-19-21(15)2/h4-10H,1-3H3,(H,17,22).
What are the key properties of 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea?
1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 311.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-methyl-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 893687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).