7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one

C20H16ClN3O3 — CID 162658495

IUPAC7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one
SMILESCc1cc(OCc2cn(Cc3ccc(Cl)cc3)nn2)cc2oc(=O)ccc12
InChIInChI=1S/C20H16ClN3O3/c1-13-8-17(9-19-18(13)6-7-20(25)27-19)26-12-16-11-24(23-22-16)10-14-2-4-15(21)5-3-14/h2-9,11H,10,12H2,1H3
InChIKeyGGIUQGFRQQNJSD-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.97
Rot. Bonds5

About 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one

7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one (PubChem CID 162658495) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one.

Molecular Properties

Compound Name7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one
PubChem CID162658495
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one
SMILESCc1cc(OCc2cn(Cc3ccc(Cl)cc3)nn2)cc2oc(=O)ccc12
InChIInChI=1S/C20H16ClN3O3/c1-13-8-17(9-19-18(13)6-7-20(25)27-19)26-12-16-11-24(23-22-16)10-14-2-4-15(21)5-3-14/h2-9,11H,10,12H2,1H3
InChIKeyGGIUQGFRQQNJSD-UHFFFAOYSA-N
XLogP3.97
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 164517082
7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 53240183
7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 156580121
4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one
CID 155561921
1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole
CID 146164912
(4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone
CID 134811987
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 177371572
ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172063
1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
CID 169095528
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one?
The IUPAC name of 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one (CID 162658495) is 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one.
What is the SMILES notation for 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one?
The canonical SMILES for 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one is Cc1cc(OCc2cn(Cc3ccc(Cl)cc3)nn2)cc2oc(=O)ccc12.
What is the InChIKey of 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one?
The InChIKey is GGIUQGFRQQNJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-13-8-17(9-19-18(13)6-7-20(25)27-19)26-12-16-11-24(23-22-16)10-14-2-4-15(21)5-3-14/h2-9,11H,10,12H2,1H3.
What are the key properties of 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one?
7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one has a molecular weight of 381.82 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one is sourced from PubChem (CID 162658495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).