4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

C20H16F2N4O4S — CID 43018964

IUPAC4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(-c4ccc(OC(F)F)cc4)n3N)cc(=O)oc12
InChIInChI=1S/C20H16F2N4O4S/c1-10-15(27)7-6-14-12(8-16(28)30-17(10)14)9-31-20-25-24-18(26(20)23)11-2-4-13(5-3-11)29-19(21)22/h2-8,19,27H,9,23H2,1H3
InChIKeyNNUYOEVHCHIDRV-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.67
Rot. Bonds6

About 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 43018964) has the molecular formula C20H16F2N4O4S and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID43018964
Molecular FormulaC20H16F2N4O4S
Molecular Weight446.44 g/mol
Exact Mass446.09
IUPAC Name4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(-c4ccc(OC(F)F)cc4)n3N)cc(=O)oc12
InChIInChI=1S/C20H16F2N4O4S/c1-10-15(27)7-6-14-12(8-16(28)30-17(10)14)9-31-20-25-24-18(26(20)23)11-2-4-13(5-3-11)29-19(21)22/h2-8,19,27H,9,23H2,1H3
InChIKeyNNUYOEVHCHIDRV-UHFFFAOYSA-N
XLogP3.67
TPSA116.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (CID 43018964) is 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CSc3nnc(-c4ccc(OC(F)F)cc4)n3N)cc(=O)oc12.
What is the InChIKey of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is NNUYOEVHCHIDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4S/c1-10-15(27)7-6-14-12(8-16(28)30-17(10)14)9-31-20-25-24-18(26(20)23)11-2-4-13(5-3-11)29-19(21)22/h2-8,19,27H,9,23H2,1H3.
What are the key properties of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 446.44 g/mol, XLogP of 3.67, 6 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]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 43018964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).