N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H20F3N5O4S — CID 24573200

IUPACN-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OCc2nnc(SCCC(=O)NC(N)=O)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3N5O4S/c1-32-15-5-7-16(8-6-15)33-12-17-27-28-20(34-10-9-18(30)26-19(25)31)29(17)14-4-2-3-13(11-14)21(22,23)24/h2-8,11H,9-10,12H2,1H3,(H3,25,26,30,31)
InChIKeyDQHFMERVPZYHLJ-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.55
Rot. Bonds9

About N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24573200) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24573200
Molecular FormulaC21H20F3N5O4S
Molecular Weight495.48 g/mol
Exact Mass495.12
IUPAC NameN-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OCc2nnc(SCCC(=O)NC(N)=O)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3N5O4S/c1-32-15-5-7-16(8-6-15)33-12-17-27-28-20(34-10-9-18(30)26-19(25)31)29(17)14-4-2-3-13(11-14)21(22,23)24/h2-8,11H,9-10,12H2,1H3,(H3,25,26,30,31)
InChIKeyDQHFMERVPZYHLJ-UHFFFAOYSA-N
XLogP3.55
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16504342
2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2418783
3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 42966777
4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913998
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2528957
2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42433877
(2R)-N-carbamoyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2679741
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912076
N-carbamoyl-3-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 18277389
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2028490
2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3181104
2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24573200) is N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(OCc2nnc(SCCC(=O)NC(N)=O)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DQHFMERVPZYHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c1-32-15-5-7-16(8-6-15)33-12-17-27-28-20(34-10-9-18(30)26-19(25)31)29(17)14-4-2-3-13(11-14)21(22,23)24/h2-8,11H,9-10,12H2,1H3,(H3,25,26,30,31).
What are the key properties of N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 495.48 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24573200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).