[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone

C16H13N3O — CID 155516115

IUPAC[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone
SMILESO=C(c1ccc(-n2nnc3ccccc32)cc1)C1CC1
InChIInChI=1S/C16H13N3O/c20-16(11-5-6-11)12-7-9-13(10-8-12)19-15-4-2-1-3-14(15)17-18-19/h1-4,7-11H,5-6H2
InChIKeyNZMXGOZBQRBWPD-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.01
Rot. Bonds3

About [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone

[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone (PubChem CID 155516115) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone
PubChem CID155516115
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone
SMILESO=C(c1ccc(-n2nnc3ccccc32)cc1)C1CC1
InChIInChI=1S/C16H13N3O/c20-16(11-5-6-11)12-7-9-13(10-8-12)19-15-4-2-1-3-14(15)17-18-19/h1-4,7-11H,5-6H2
InChIKeyNZMXGOZBQRBWPD-UHFFFAOYSA-N
XLogP3.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone?
The IUPAC name of [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone (CID 155516115) is [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone.
What is the SMILES notation for [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone?
The canonical SMILES for [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone is O=C(c1ccc(-n2nnc3ccccc32)cc1)C1CC1.
What is the InChIKey of [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone?
The InChIKey is NZMXGOZBQRBWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c20-16(11-5-6-11)12-7-9-13(10-8-12)19-15-4-2-1-3-14(15)17-18-19/h1-4,7-11H,5-6H2.
What are the key properties of [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone?
[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone has a molecular weight of 263.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone is sourced from PubChem (CID 155516115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).