7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one

C22H21N3O3 — CID 11509057

IUPAC7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one
SMILESCCCCCc1ccc(-c2cn(-c3cc4ccc(O)cc4oc3=O)nn2)cc1
InChIInChI=1S/C22H21N3O3/c1-2-3-4-5-15-6-8-16(9-7-15)19-14-25(24-23-19)20-12-17-10-11-18(26)13-21(17)28-22(20)27/h6-14,26H,2-5H2,1H3
InChIKeyKWCQOOSXWZFCHZ-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.48
Rot. Bonds6

About 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one

7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one (PubChem CID 11509057) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one
PubChem CID11509057
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one
SMILESCCCCCc1ccc(-c2cn(-c3cc4ccc(O)cc4oc3=O)nn2)cc1
InChIInChI=1S/C22H21N3O3/c1-2-3-4-5-15-6-8-16(9-7-15)19-14-25(24-23-19)20-12-17-10-11-18(26)13-21(17)28-22(20)27/h6-14,26H,2-5H2,1H3
InChIKeyKWCQOOSXWZFCHZ-UHFFFAOYSA-N
XLogP4.48
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
CID 139202205
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one
CID 102342502
7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one
CID 162409208
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one
CID 58971807
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one
CID 169373991
4-[4-(4-ethylphenyl)triazol-1-yl]phenol
CID 122501193
4-(6-pentylquinolin-2-yl)phenol
CID 135525498
8-butyl-3-hydroxybenzo[c]chromen-6-one
CID 167552509
7-butyl-3-(2-methylimidazo[1,2-a]pyridin-6-yl)chromen-2-one
CID 118041632

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one?
The IUPAC name of 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one (CID 11509057) is 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one?
The canonical SMILES for 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one is CCCCCc1ccc(-c2cn(-c3cc4ccc(O)cc4oc3=O)nn2)cc1.
What is the InChIKey of 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one?
The InChIKey is KWCQOOSXWZFCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-3-4-5-15-6-8-16(9-7-15)19-14-25(24-23-19)20-12-17-10-11-18(26)13-21(17)28-22(20)27/h6-14,26H,2-5H2,1H3.
What are the key properties of 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one?
7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one has a molecular weight of 375.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one is sourced from PubChem (CID 11509057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).