N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C19H18F3N5O2S — CID 1256852

IUPACN-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C19H18F3N5O2S/c1-11-8-12(2)17(13(3)9-11)27-18(24-25-26-27)30-10-16(28)23-14-4-6-15(7-5-14)29-19(20,21)22/h4-9H,10H2,1-3H3,(H,23,28)
InChIKeySZPJIMIRLPRJTM-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.22
Rot. Bonds6

About N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1256852) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1256852
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C19H18F3N5O2S/c1-11-8-12(2)17(13(3)9-11)27-18(24-25-26-27)30-10-16(28)23-14-4-6-15(7-5-14)29-19(20,21)22/h4-9H,10H2,1-3H3,(H,23,28)
InChIKeySZPJIMIRLPRJTM-UHFFFAOYSA-N
XLogP4.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1256852) is N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is SZPJIMIRLPRJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c1-11-8-12(2)17(13(3)9-11)27-18(24-25-26-27)30-10-16(28)23-14-4-6-15(7-5-14)29-19(20,21)22/h4-9H,10H2,1-3H3,(H,23,28).
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 437.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1256852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).