N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide

C18H16F3N5OS — CID 25477677

IUPACN-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
SMILESCSc1ccccc1NC(=O)CCn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H16F3N5OS/c1-28-15-8-3-2-7-14(15)22-16(27)9-10-26-24-17(23-25-26)12-5-4-6-13(11-12)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,27)
InChIKeyHXYLWBLFIRFASS-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.11
Rot. Bonds6

About N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide

N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide (PubChem CID 25477677) has the molecular formula C18H16F3N5OS and a molecular weight of 407.42 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
PubChem CID25477677
Molecular FormulaC18H16F3N5OS
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC NameN-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
SMILESCSc1ccccc1NC(=O)CCn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H16F3N5OS/c1-28-15-8-3-2-7-14(15)22-16(27)9-10-26-24-17(23-25-26)12-5-4-6-13(11-12)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,27)
InChIKeyHXYLWBLFIRFASS-UHFFFAOYSA-N
XLogP4.11
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 7491301
N-(3-chloro-2-methylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 2365775
N-(2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 3420474
N-(2,4-dimethylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4796992
N-(2,5-dimethylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4798319
N-pentan-3-yl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4795699
N-(2-chloro-3-pyridinyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 7844984
N-(4-methoxyphenyl)-2-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzamide
CID 17435793
(2R)-N-(2-fluorophenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
CID 9353497
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 31184494
N,N-dimethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 8868431
methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 2745013

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide (CID 25477677) is N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide is CSc1ccccc1NC(=O)CCn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide?
The InChIKey is HXYLWBLFIRFASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5OS/c1-28-15-8-3-2-7-14(15)22-16(27)9-10-26-24-17(23-25-26)12-5-4-6-13(11-12)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,27).
What are the key properties of N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide?
N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide has a molecular weight of 407.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide is sourced from PubChem (CID 25477677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).