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

C20H17FN4O3S — CID 16599938

IUPAC4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nnc(-c4ccccc4F)n3N)cc(=O)oc2cc1O
InChIInChI=1S/C20H17FN4O3S/c1-2-11-7-14-12(8-18(27)28-17(14)9-16(11)26)10-29-20-24-23-19(25(20)22)13-5-3-4-6-15(13)21/h3-9,26H,2,10,22H2,1H3
InChIKeyVTMFEBYYADVFKU-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.46
Rot. Bonds5

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

4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 16599938) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID16599938
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nnc(-c4ccccc4F)n3N)cc(=O)oc2cc1O
InChIInChI=1S/C20H17FN4O3S/c1-2-11-7-14-12(8-18(27)28-17(14)9-16(11)26)10-29-20-24-23-19(25(20)22)13-5-3-4-6-15(13)21/h3-9,26H,2,10,22H2,1H3
InChIKeyVTMFEBYYADVFKU-UHFFFAOYSA-N
XLogP3.46
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (CID 16599938) is 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CSc3nnc(-c4ccccc4F)n3N)cc(=O)oc2cc1O.
What is the InChIKey of 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is VTMFEBYYADVFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-2-11-7-14-12(8-18(27)28-17(14)9-16(11)26)10-29-20-24-23-19(25(20)22)13-5-3-4-6-15(13)21/h3-9,26H,2,10,22H2,1H3.
What are the key properties of 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 412.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 16599938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).