4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one

C21H18F2N4O4S — CID 16600800

IUPAC4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nnc(-c4ccc(OC(F)F)cc4)n3N)cc(=O)oc2cc1O
InChIInChI=1S/C21H18F2N4O4S/c1-2-11-7-15-13(8-18(29)31-17(15)9-16(11)28)10-32-21-26-25-19(27(21)24)12-3-5-14(6-4-12)30-20(22)23/h3-9,20,28H,2,10,24H2,1H3
InChIKeyGZEGQLPSMDVBJP-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.93
Rot. Bonds7

About 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one

4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 16600800) has the molecular formula C21H18F2N4O4S and a molecular weight of 460.46 g/mol. Its IUPAC name is 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID16600800
Molecular FormulaC21H18F2N4O4S
Molecular Weight460.46 g/mol
Exact Mass460.10
IUPAC Name4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nnc(-c4ccc(OC(F)F)cc4)n3N)cc(=O)oc2cc1O
InChIInChI=1S/C21H18F2N4O4S/c1-2-11-7-15-13(8-18(29)31-17(15)9-16(11)28)10-32-21-26-25-19(27(21)24)12-3-5-14(6-4-12)30-20(22)23/h3-9,20,28H,2,10,24H2,1H3
InChIKeyGZEGQLPSMDVBJP-UHFFFAOYSA-N
XLogP3.93
TPSA116.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (CID 16600800) is 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CSc3nnc(-c4ccc(OC(F)F)cc4)n3N)cc(=O)oc2cc1O.
What is the InChIKey of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is GZEGQLPSMDVBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O4S/c1-2-11-7-15-13(8-18(29)31-17(15)9-16(11)28)10-32-21-26-25-19(27(21)24)12-3-5-14(6-4-12)30-20(22)23/h3-9,20,28H,2,10,24H2,1H3.
What are the key properties of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 460.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 16600800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).