2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C18H13F3N4OS2 — CID 3530039

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1C(F)(F)F
InChIInChI=1S/C18H13F3N4OS2/c1-24-16(18(19,20)21)22-23-17(24)27-10-15(26)25-11-6-2-4-8-13(11)28-14-9-5-3-7-12(14)25/h2-9H,10H2,1H3
InChIKeyKIEYCEQCHSSOTF-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.76
Rot. Bonds3

About 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 3530039) has the molecular formula C18H13F3N4OS2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID3530039
Molecular FormulaC18H13F3N4OS2
Molecular Weight422.46 g/mol
Exact Mass422.05
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1C(F)(F)F
InChIInChI=1S/C18H13F3N4OS2/c1-24-16(18(19,20)21)22-23-17(24)27-10-15(26)25-11-6-2-4-8-13(11)28-14-9-5-3-7-12(14)25/h2-9H,10H2,1H3
InChIKeyKIEYCEQCHSSOTF-UHFFFAOYSA-N
XLogP4.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 3530039) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is KIEYCEQCHSSOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS2/c1-24-16(18(19,20)21)22-23-17(24)27-10-15(26)25-11-6-2-4-8-13(11)28-14-9-5-3-7-12(14)25/h2-9H,10H2,1H3.
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 422.46 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 3530039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).