1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea

C16H17N5O2 — CID 893343

IUPAC1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H17N5O2/c1-3-23-13-7-4-11(5-8-13)17-16(22)18-12-6-9-15-14(10-12)19-20-21(15)2/h4-10H,3H2,1-2H3,(H2,17,18,22)
InChIKeyOHUQWUMGKHFIQS-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.01
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea

1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 893343) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID893343
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H17N5O2/c1-3-23-13-7-4-11(5-8-13)17-16(22)18-12-6-9-15-14(10-12)19-20-21(15)2/h4-10H,3H2,1-2H3,(H2,17,18,22)
InChIKeyOHUQWUMGKHFIQS-UHFFFAOYSA-N
XLogP3.01
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea (CID 893343) is 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea is CCOc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is OHUQWUMGKHFIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-3-23-13-7-4-11(5-8-13)17-16(22)18-12-6-9-15-14(10-12)19-20-21(15)2/h4-10H,3H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea?
1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 311.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 893343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).