N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H15ClF3N5O2S — CID 2614149

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H15ClF3N5O2S/c1-2-29-15-6-4-3-5-14(15)27-17(24-25-26-27)30-10-16(28)23-13-8-7-11(19)9-12(13)18(20,21)22/h3-9H,2,10H2,1H3,(H,23,28)
InChIKeyIGAFUNVWIDDKSH-UHFFFAOYSA-N
MW457.87 g/mol
LogP4.46
Rot. Bonds7

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 2614149) has the molecular formula C18H15ClF3N5O2S and a molecular weight of 457.87 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID2614149
Molecular FormulaC18H15ClF3N5O2S
Molecular Weight457.87 g/mol
Exact Mass457.06
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H15ClF3N5O2S/c1-2-29-15-6-4-3-5-14(15)27-17(24-25-26-27)30-10-16(28)23-13-8-7-11(19)9-12(13)18(20,21)22/h3-9H,2,10H2,1H3,(H,23,28)
InChIKeyIGAFUNVWIDDKSH-UHFFFAOYSA-N
XLogP4.46
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 2614149) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is IGAFUNVWIDDKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2S/c1-2-29-15-6-4-3-5-14(15)27-17(24-25-26-27)30-10-16(28)23-13-8-7-11(19)9-12(13)18(20,21)22/h3-9H,2,10H2,1H3,(H,23,28).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 457.87 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 2614149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).