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

C17H13ClF3N5O2S — CID 16536129

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N5O2S/c1-28-14-5-3-2-4-13(14)26-16(23-24-25-26)29-9-15(27)22-12-7-6-10(18)8-11(12)17(19,20)21/h2-8H,9H2,1H3,(H,22,27)
InChIKeyZQEKLKYAIRRGPG-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.07
Rot. Bonds6

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 16536129) has the molecular formula C17H13ClF3N5O2S and a molecular weight of 443.84 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID16536129
Molecular FormulaC17H13ClF3N5O2S
Molecular Weight443.84 g/mol
Exact Mass443.04
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N5O2S/c1-28-14-5-3-2-4-13(14)26-16(23-24-25-26)29-9-15(27)22-12-7-6-10(18)8-11(12)17(19,20)21/h2-8H,9H2,1H3,(H,22,27)
InChIKeyZQEKLKYAIRRGPG-UHFFFAOYSA-N
XLogP4.07
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.07
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-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 16536129) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is ZQEKLKYAIRRGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2S/c1-28-14-5-3-2-4-13(14)26-16(23-24-25-26)29-9-15(27)22-12-7-6-10(18)8-11(12)17(19,20)21/h2-8H,9H2,1H3,(H,22,27).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 443.84 g/mol, XLogP of 4.07, 6 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-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 16536129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).