2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone

C19H16F4N4O3S — CID 4841819

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3ccc(OC(F)F)cc3OC(F)F)n2N)cc1
InChIInChI=1S/C19H16F4N4O3S/c1-10-2-4-11(5-3-10)16-25-26-19(27(16)24)31-9-14(28)13-7-6-12(29-17(20)21)8-15(13)30-18(22)23/h2-8,17-18H,9,24H2,1H3
InChIKeyODHHCELPVVBRSR-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.15
Rot. Bonds9

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone (PubChem CID 4841819) has the molecular formula C19H16F4N4O3S and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone
PubChem CID4841819
Molecular FormulaC19H16F4N4O3S
Molecular Weight456.42 g/mol
Exact Mass456.09
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3ccc(OC(F)F)cc3OC(F)F)n2N)cc1
InChIInChI=1S/C19H16F4N4O3S/c1-10-2-4-11(5-3-10)16-25-26-19(27(16)24)31-9-14(28)13-7-6-12(29-17(20)21)8-15(13)30-18(22)23/h2-8,17-18H,9,24H2,1H3
InChIKeyODHHCELPVVBRSR-UHFFFAOYSA-N
XLogP4.15
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone (CID 4841819) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone is Cc1ccc(-c2nnc(SCC(=O)c3ccc(OC(F)F)cc3OC(F)F)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone?
The InChIKey is ODHHCELPVVBRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O3S/c1-10-2-4-11(5-3-10)16-25-26-19(27(16)24)31-9-14(28)13-7-6-12(29-17(20)21)8-15(13)30-18(22)23/h2-8,17-18H,9,24H2,1H3.
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone has a molecular weight of 456.42 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 4841819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).