N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C19H15F3N8OS — CID 55860682

IUPACN-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCc2nnnn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H15F3N8OS/c1-12(31)24-14-3-2-4-16(9-14)29-11-23-26-18(29)32-10-17-25-27-28-30(17)15-7-5-13(6-8-15)19(20,21)22/h2-9,11H,10H2,1H3,(H,24,31)
InChIKeyVMYSVCKFSOKZIF-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.51
Rot. Bonds6

About N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 55860682) has the molecular formula C19H15F3N8OS and a molecular weight of 460.45 g/mol. Its IUPAC name is N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID55860682
Molecular FormulaC19H15F3N8OS
Molecular Weight460.45 g/mol
Exact Mass460.10
IUPAC NameN-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCc2nnnn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H15F3N8OS/c1-12(31)24-14-3-2-4-16(9-14)29-11-23-26-18(29)32-10-17-25-27-28-30(17)15-7-5-13(6-8-15)19(20,21)22/h2-9,11H,10H2,1H3,(H,24,31)
InChIKeyVMYSVCKFSOKZIF-UHFFFAOYSA-N
XLogP3.51
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 99191690
N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46575400
N-[3-[3-cyclopropyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33375180
N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003618
N-[3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003601
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 39074837
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24662778
N-[3-[3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574273
N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 137303656
5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 55861827
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 55535836

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 55860682) is N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SCc2nnnn2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is VMYSVCKFSOKZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8OS/c1-12(31)24-14-3-2-4-16(9-14)29-11-23-26-18(29)32-10-17-25-27-28-30(17)15-7-5-13(6-8-15)19(20,21)22/h2-9,11H,10H2,1H3,(H,24,31).
What are the key properties of N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 460.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 55860682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).