N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide

C14H16ClN5O2S — CID 17019474

IUPACN-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(N)=O
InChIInChI=1S/C14H16ClN5O2S/c1-20-12(18-19-14(20)23-8-11(16)21)6-7-17-13(22)9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3,(H2,16,21)(H,17,22)
InChIKeyWNYHVQCADUHPQB-UHFFFAOYSA-N
MW353.84 g/mol
LogP1.02
Rot. Bonds7

About N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide

N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (PubChem CID 17019474) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
PubChem CID17019474
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC NameN-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(N)=O
InChIInChI=1S/C14H16ClN5O2S/c1-20-12(18-19-14(20)23-8-11(16)21)6-7-17-13(22)9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3,(H2,16,21)(H,17,22)
InChIKeyWNYHVQCADUHPQB-UHFFFAOYSA-N
XLogP1.02
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019975
4-chloro-N-[2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495416
4-chloro-N-[2-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2214095
4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019353
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1255710
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2221966
4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019400
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40932579
3,4-dichloro-N-[2-[5-[2-(4-chloro-3-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3928987
N-[2-[5-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 17019683

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (CID 17019474) is N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(N)=O.
What is the InChIKey of N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The InChIKey is WNYHVQCADUHPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c1-20-12(18-19-14(20)23-8-11(16)21)6-7-17-13(22)9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3,(H2,16,21)(H,17,22).
What are the key properties of N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide has a molecular weight of 353.84 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 17019474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).