N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide

C20H18F4N4OS — CID 71307934

IUPACN-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C
InChIInChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)/t12-/m0/s1
InChIKeyWAMHSAKMZVUOGV-LBPRGKRZSA-N
MW438.45 g/mol
LogP4.76
Rot. Bonds6

About N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide

N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 71307934) has the molecular formula C20H18F4N4OS and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
PubChem CID71307934
Molecular FormulaC20H18F4N4OS
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC NameN-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C
InChIInChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)/t12-/m0/s1
InChIKeyWAMHSAKMZVUOGV-LBPRGKRZSA-N
XLogP4.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide (CID 71307934) is N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C.
What is the InChIKey of N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is WAMHSAKMZVUOGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?
N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 438.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 71307934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).