(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane

C18H14ClF6N5OS2 — CID 134823367

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane
SMILESC[C@H]1Cn2c(nnc2-c2csc(C(F)(F)F)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.S
InChIInChI=1S/C18H12ClF6N5OS.H2S/c1-8-5-30-13(11-7-32-16(26-11)18(23,24)25)27-28-14(30)15(31)29(8)6-9-3-2-4-10(12(9)19)17(20,21)22;/h2-4,7-8H,5-6H2,1H3;1H2/t8-;/m0./s1
InChIKeyHOJYUDXNXJOINY-QRPNPIFTSA-N
MW529.92 g/mol
LogP5.25
Rot. Bonds3

About (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane (PubChem CID 134823367) has the molecular formula C18H14ClF6N5OS2 and a molecular weight of 529.92 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane.

Molecular Properties

Compound Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane
PubChem CID134823367
Molecular FormulaC18H14ClF6N5OS2
Molecular Weight529.92 g/mol
Exact Mass529.02
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane
SMILESC[C@H]1Cn2c(nnc2-c2csc(C(F)(F)F)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.S
InChIInChI=1S/C18H12ClF6N5OS.H2S/c1-8-5-30-13(11-7-32-16(26-11)18(23,24)25)27-28-14(30)15(31)29(8)6-9-3-2-4-10(12(9)19)17(20,21)22;/h2-4,7-8H,5-6H2,1H3;1H2/t8-;/m0./s1
InChIKeyHOJYUDXNXJOINY-QRPNPIFTSA-N
XLogP5.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.92
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane?
The IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane (CID 134823367) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane.
What is the SMILES notation for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane?
The canonical SMILES for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane is C[C@H]1Cn2c(nnc2-c2csc(C(F)(F)F)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.S.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane?
The InChIKey is HOJYUDXNXJOINY-QRPNPIFTSA-N. The full InChI is InChI=1S/C18H12ClF6N5OS.H2S/c1-8-5-30-13(11-7-32-16(26-11)18(23,24)25)27-28-14(30)15(31)29(8)6-9-3-2-4-10(12(9)19)17(20,21)22;/h2-4,7-8H,5-6H2,1H3;1H2/t8-;/m0./s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane has a molecular weight of 529.92 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane is sourced from PubChem (CID 134823367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).