2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide

C19H17F3N6O3S — CID 46572473

IUPAC2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3N6O3S/c1-11(17(30)24-13-6-8-16(9-7-13)31-19(20,21)22)32-18-25-26-27-28(18)15-5-3-4-14(10-15)23-12(2)29/h3-11H,1-2H3,(H,23,29)(H,24,30)
InChIKeyUCMBGOIFIAJNTB-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.64
Rot. Bonds7

About 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide

2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 46572473) has the molecular formula C19H17F3N6O3S and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID46572473
Molecular FormulaC19H17F3N6O3S
Molecular Weight466.45 g/mol
Exact Mass466.10
IUPAC Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3N6O3S/c1-11(17(30)24-13-6-8-16(9-7-13)31-19(20,21)22)32-18-25-26-27-28(18)15-5-3-4-14(10-15)23-12(2)29/h3-11H,1-2H3,(H,23,29)(H,24,30)
InChIKeyUCMBGOIFIAJNTB-UHFFFAOYSA-N
XLogP3.64
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43025838
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 46572602
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500535
N-[4-(difluoromethoxy)phenyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 46815744
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-tert-butylpropanamide
CID 46572655
(2S)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464587
(2R)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464589
N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 55571400
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
CID 46572532
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43026065
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 46572473) is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide is CC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is UCMBGOIFIAJNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O3S/c1-11(17(30)24-13-6-8-16(9-7-13)31-19(20,21)22)32-18-25-26-27-28(18)15-5-3-4-14(10-15)23-12(2)29/h3-11H,1-2H3,(H,23,29)(H,24,30).
What are the key properties of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 466.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 46572473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).