7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

C20H17N3O2S — CID 71900140

IUPAC7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1ccc2c(CSc3ncn(-c4ccccc4)n3)cc(=O)oc2c1
InChIInChI=1S/C20H17N3O2S/c1-2-14-8-9-17-15(11-19(24)25-18(17)10-14)12-26-20-21-13-23(22-20)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3
InChIKeyVXWHCHNXBQHFQF-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.23
Rot. Bonds5

About 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (PubChem CID 71900140) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
PubChem CID71900140
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1ccc2c(CSc3ncn(-c4ccccc4)n3)cc(=O)oc2c1
InChIInChI=1S/C20H17N3O2S/c1-2-14-8-9-17-15(11-19(24)25-18(17)10-14)12-26-20-21-13-23(22-20)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3
InChIKeyVXWHCHNXBQHFQF-UHFFFAOYSA-N
XLogP4.23
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.23
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-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7723371
7-ethyl-4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 18132864
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 47094097
7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 47093813
6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 55737555
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 51100348
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 8014740
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 7989534
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (CID 71900140) is 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is CCc1ccc2c(CSc3ncn(-c4ccccc4)n3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is VXWHCHNXBQHFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-2-14-8-9-17-15(11-19(24)25-18(17)10-14)12-26-20-21-13-23(22-20)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3.
What are the key properties of 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 363.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 71900140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).