1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea

C16H17N5O2 — CID 20955741

IUPAC1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H17N5O2/c1-23-13-8-6-12(7-9-13)18-16(22)17-10-11-21-15-5-3-2-4-14(15)19-20-21/h2-9H,10-11H2,1H3,(H2,17,18,22)
InChIKeyVYAZUZPOGGLIOC-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.26
Rot. Bonds5

About 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea

1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea (PubChem CID 20955741) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea
PubChem CID20955741
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H17N5O2/c1-23-13-8-6-12(7-9-13)18-16(22)17-10-11-21-15-5-3-2-4-14(15)19-20-21/h2-9H,10-11H2,1H3,(H2,17,18,22)
InChIKeyVYAZUZPOGGLIOC-UHFFFAOYSA-N
XLogP2.26
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea (CID 20955741) is 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCCn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea?
The InChIKey is VYAZUZPOGGLIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-23-13-8-6-12(7-9-13)18-16(22)17-10-11-21-15-5-3-2-4-14(15)19-20-21/h2-9H,10-11H2,1H3,(H2,17,18,22).
What are the key properties of 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea?
1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea has a molecular weight of 311.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzotriazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 20955741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).