3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

C17H17ClF3N5O2S — CID 31039064

IUPAC3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C1CC1
InChIInChI=1S/C17H17ClF3N5O2S/c18-11-4-3-10(17(19,20)21)7-12(11)23-14(28)8-29-16-25-24-15(9-1-2-9)26(16)6-5-13(22)27/h3-4,7,9H,1-2,5-6,8H2,(H2,22,27)(H,23,28)
InChIKeyGZLYPIQSVRSFAU-UHFFFAOYSA-N
MW447.87 g/mol
LogP3.43
Rot. Bonds8

About 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 31039064) has the molecular formula C17H17ClF3N5O2S and a molecular weight of 447.87 g/mol. Its IUPAC name is 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
PubChem CID31039064
Molecular FormulaC17H17ClF3N5O2S
Molecular Weight447.87 g/mol
Exact Mass447.07
IUPAC Name3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C1CC1
InChIInChI=1S/C17H17ClF3N5O2S/c18-11-4-3-10(17(19,20)21)7-12(11)23-14(28)8-29-16-25-24-15(9-1-2-9)26(16)6-5-13(22)27/h3-4,7,9H,1-2,5-6,8H2,(H2,22,27)(H,23,28)
InChIKeyGZLYPIQSVRSFAU-UHFFFAOYSA-N
XLogP3.43
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16502743
3-[3-cyclopropyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041207
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040281
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 7426937
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 19724784
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 9141483
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1295623
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 19729421
3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040236
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-cyclohexylimidazol-2-yl)sulfanylacetamide
CID 22585470
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3973893
2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide
CID 41342210

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (CID 31039064) is 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C1CC1.
What is the InChIKey of 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is GZLYPIQSVRSFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2S/c18-11-4-3-10(17(19,20)21)7-12(11)23-14(28)8-29-16-25-24-15(9-1-2-9)26(16)6-5-13(22)27/h3-4,7,9H,1-2,5-6,8H2,(H2,22,27)(H,23,28).
What are the key properties of 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 447.87 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 31039064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).