N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide

C13H13ClF3N5OS — CID 24520409

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
SMILESCCn1nnnc1SC(C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N5OS/c1-3-22-12(19-20-21-22)24-7(2)11(23)18-10-5-4-8(14)6-9(10)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,23)
InChIKeyIKFPCCSBCRDXCY-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.48
Rot. Bonds5

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 24520409) has the molecular formula C13H13ClF3N5OS and a molecular weight of 379.80 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
PubChem CID24520409
Molecular FormulaC13H13ClF3N5OS
Molecular Weight379.80 g/mol
Exact Mass379.05
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
SMILESCCn1nnnc1SC(C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N5OS/c1-3-22-12(19-20-21-22)24-7(2)11(23)18-10-5-4-8(14)6-9(10)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,23)
InChIKeyIKFPCCSBCRDXCY-UHFFFAOYSA-N
XLogP3.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640554
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500296
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24573504
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600704
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 55421914
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55996383
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624543
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46660249
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624369
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24500350

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide (CID 24520409) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide is CCn1nnnc1SC(C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is IKFPCCSBCRDXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5OS/c1-3-22-12(19-20-21-22)24-7(2)11(23)18-10-5-4-8(14)6-9(10)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,23).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 379.80 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 24520409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).