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

C19H15F3N8OS — CID 27160087

IUPAC2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C19H15F3N8OS/c1-12-2-5-14(6-3-12)30-18(26-27-28-30)32-9-17(31)25-15-8-13(19(20,21)22)4-7-16(15)29-11-23-10-24-29/h2-8,10-11H,9H2,1H3,(H,25,31)
InChIKeySHHFNZVBOHWAMJ-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.30
Rot. Bonds6

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

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 27160087) has the molecular formula C19H15F3N8OS and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID27160087
Molecular FormulaC19H15F3N8OS
Molecular Weight460.45 g/mol
Exact Mass460.10
IUPAC Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C19H15F3N8OS/c1-12-2-5-14(6-3-12)30-18(26-27-28-30)32-9-17(31)25-15-8-13(19(20,21)22)4-7-16(15)29-11-23-10-24-29/h2-8,10-11H,9H2,1H3,(H,25,31)
InChIKeySHHFNZVBOHWAMJ-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 55426704
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34673257
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5041418
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 42114984
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 42986118
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 30442229
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34967526
2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25343018
2-(2-chloro-5-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8934525
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 27988040

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 27160087) is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SHHFNZVBOHWAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8OS/c1-12-2-5-14(6-3-12)30-18(26-27-28-30)32-9-17(31)25-15-8-13(19(20,21)22)4-7-16(15)29-11-23-10-24-29/h2-8,10-11H,9H2,1H3,(H,25,31).
What are the key properties of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 460.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 27160087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).