bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone

C27H20N6O5 — CID 102195712

IUPACbis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone
SMILESCc1ccc2nn(-c3cc(C(=O)c4cc(-n5nc6ccc(C)cc6n5)c(O)cc4O)c(O)cc3O)nc2c1
InChIInChI=1S/C27H20N6O5/c1-13-3-5-17-19(7-13)30-32(28-17)21-9-15(23(34)11-25(21)36)27(38)16-10-22(26(37)12-24(16)35)33-29-18-6-4-14(2)8-20(18)31-33/h3-12,34-37H,1-2H3
InChIKeyRCELCPAZOCWRLV-UHFFFAOYSA-N
MW508.49 g/mol
LogP3.82
Rot. Bonds4

About bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone

bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone (PubChem CID 102195712) has the molecular formula C27H20N6O5 and a molecular weight of 508.49 g/mol. Its IUPAC name is bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Namebis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone
PubChem CID102195712
Molecular FormulaC27H20N6O5
Molecular Weight508.49 g/mol
Exact Mass508.15
IUPAC Namebis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone
SMILESCc1ccc2nn(-c3cc(C(=O)c4cc(-n5nc6ccc(C)cc6n5)c(O)cc4O)c(O)cc3O)nc2c1
InChIInChI=1S/C27H20N6O5/c1-13-3-5-17-19(7-13)30-32(28-17)21-9-15(23(34)11-25(21)36)27(38)16-10-22(26(37)12-24(16)35)33-29-18-6-4-14(2)8-20(18)31-33/h3-12,34-37H,1-2H3
InChIKeyRCELCPAZOCWRLV-UHFFFAOYSA-N
XLogP3.82
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664
4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde
CID 154704586
[5-(5-chlorobenzotriazol-2-yl)-2,4-dihydroxyphenyl]-(2,4-dihydroxyphenyl)methanone
CID 102195710
1-[5-(benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethanone
CID 102011466
acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol
CID 158259376
2-(benzotriazol-2-yl)-4-methylphenol;ethane
CID 91212938
2,5-dimethoxy-4-(5-methylbenzotriazol-2-yl)phenol
CID 21390054
1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 139798230
[4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate
CID 22964453
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
2-(5-carboxy-2-hydroxyphenyl)benzotriazole-5-carboxylic acid
CID 19982504
1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814839

Frequently Asked Questions

What is the IUPAC name of bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone?
The IUPAC name of bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone (CID 102195712) is bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone.
What is the SMILES notation for bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone?
The canonical SMILES for bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone is Cc1ccc2nn(-c3cc(C(=O)c4cc(-n5nc6ccc(C)cc6n5)c(O)cc4O)c(O)cc3O)nc2c1.
What is the InChIKey of bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone?
The InChIKey is RCELCPAZOCWRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O5/c1-13-3-5-17-19(7-13)30-32(28-17)21-9-15(23(34)11-25(21)36)27(38)16-10-22(26(37)12-24(16)35)33-29-18-6-4-14(2)8-20(18)31-33/h3-12,34-37H,1-2H3.
What are the key properties of bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone?
bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone has a molecular weight of 508.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone is sourced from PubChem (CID 102195712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).