7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one

C16H17N3O4S — CID 78759375

IUPAC7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
SMILESCOCCn1cnnc1SCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C16H17N3O4S/c1-10-13(20)4-3-12-11(7-14(21)23-15(10)12)8-24-16-18-17-9-19(16)5-6-22-2/h3-4,7,9,20H,5-6,8H2,1-2H3
InChIKeyODMAKVVINXXDFJ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.34
Rot. Bonds6

About 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one

7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one (PubChem CID 78759375) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
PubChem CID78759375
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
SMILESCOCCn1cnnc1SCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C16H17N3O4S/c1-10-13(20)4-3-12-11(7-14(21)23-15(10)12)8-24-16-18-17-9-19(16)5-6-22-2/h3-4,7,9,20H,5-6,8H2,1-2H3
InChIKeyODMAKVVINXXDFJ-UHFFFAOYSA-N
XLogP2.34
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18226247
7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 27092151
4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18231126
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 30179762
4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18139034
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 43018964
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 40584492
7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7866692
1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775662

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one?
The IUPAC name of 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one (CID 78759375) is 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one is COCCn1cnnc1SCc1cc(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one?
The InChIKey is ODMAKVVINXXDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10-13(20)4-3-12-11(7-14(21)23-15(10)12)8-24-16-18-17-9-19(16)5-6-22-2/h3-4,7,9,20H,5-6,8H2,1-2H3.
What are the key properties of 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one?
7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one has a molecular weight of 347.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one is sourced from PubChem (CID 78759375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).