2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C13H14F3N5O2S — CID 78761412

IUPAC2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1ccccc1-n1nnnc1SC(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H14F3N5O2S/c1-8(11(22)17-7-13(14,15)16)24-12-18-19-20-21(12)9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,17,22)
InChIKeySCWKYPVIFYQSBS-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.83
Rot. Bonds6

About 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78761412) has the molecular formula C13H14F3N5O2S and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78761412
Molecular FormulaC13H14F3N5O2S
Molecular Weight361.35 g/mol
Exact Mass361.08
IUPAC Name2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1ccccc1-n1nnnc1SC(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H14F3N5O2S/c1-8(11(22)17-7-13(14,15)16)24-12-18-19-20-21(12)9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,17,22)
InChIKeySCWKYPVIFYQSBS-UHFFFAOYSA-N
XLogP1.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8693395
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418579
(2S)-N-benzhydryl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40860377
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16536151
(2R)-N-(4-methoxyphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42108956
N-(2-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16650689
(2R)-N-(4-acetylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 26477999
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234640
(2S)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 42497210
N-(2,3-dichlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16535943
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 16560324
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46642387

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 78761412) is 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is COc1ccccc1-n1nnnc1SC(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SCWKYPVIFYQSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2S/c1-8(11(22)17-7-13(14,15)16)24-12-18-19-20-21(12)9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,17,22).
What are the key properties of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 361.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78761412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).