2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone

C14H12N3OP — CID 174283691

IUPAC2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1ccc(P)cc1
InChIInChI=1S/C14H12N3OP/c18-14(10-5-7-11(19)8-6-10)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9,19H2
InChIKeyLHVAVMUUXUGJKV-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.81
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone

2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone (PubChem CID 174283691) has the molecular formula C14H12N3OP and a molecular weight of 269.24 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone
PubChem CID174283691
Molecular FormulaC14H12N3OP
Molecular Weight269.24 g/mol
Exact Mass269.07
IUPAC Name2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1ccc(P)cc1
InChIInChI=1S/C14H12N3OP/c18-14(10-5-7-11(19)8-6-10)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9,19H2
InChIKeyLHVAVMUUXUGJKV-UHFFFAOYSA-N
XLogP1.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
CID 139072726
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
(E)-2-(benzotriazol-1-yl)-N-[(Z)-[2-(benzotriazol-1-yl)-1-phenylethylidene]amino]-1-phenylethanimine
CID 6525569
4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid
CID 77005771
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 7504550
2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 4752705
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone (CID 174283691) is 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone is O=C(Cn1nnc2ccccc21)c1ccc(P)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone?
The InChIKey is LHVAVMUUXUGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N3OP/c18-14(10-5-7-11(19)8-6-10)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9,19H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone?
2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone has a molecular weight of 269.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone is sourced from PubChem (CID 174283691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).