2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide

C14H18ClN5O2S — CID 46305388

IUPAC2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(Cl)ccc1OC)n1c(N)nnc1SC
InChIInChI=1S/C14H18ClN5O2S/c1-4-10(20-13(16)18-19-14(20)23-3)12(21)17-9-7-8(15)5-6-11(9)22-2/h5-7,10H,4H2,1-3H3,(H2,16,18)(H,17,21)
InChIKeyFFAQPMVWAGZFOQ-UHFFFAOYSA-N
MW355.85 g/mol
LogP2.83
Rot. Bonds6

About 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide

2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide (PubChem CID 46305388) has the molecular formula C14H18ClN5O2S and a molecular weight of 355.85 g/mol. Its IUPAC name is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide.

Molecular Properties

Compound Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
PubChem CID46305388
Molecular FormulaC14H18ClN5O2S
Molecular Weight355.85 g/mol
Exact Mass355.09
IUPAC Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(Cl)ccc1OC)n1c(N)nnc1SC
InChIInChI=1S/C14H18ClN5O2S/c1-4-10(20-13(16)18-19-14(20)23-3)12(21)17-9-7-8(15)5-6-11(9)22-2/h5-7,10H,4H2,1-3H3,(H2,16,18)(H,17,21)
InChIKeyFFAQPMVWAGZFOQ-UHFFFAOYSA-N
XLogP2.83
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306529
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(2,4-dimethoxyphenyl)butanamide
CID 46305555
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 35540790
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 46305428
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide
CID 46305865
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7760225
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 40640795
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(2-methoxyphenoxy)butanamide
CID 40746091
(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2533075
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
2-(2-aminobutylsulfanyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 66229626

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide?
The IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide (CID 46305388) is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide.
What is the SMILES notation for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide?
The canonical SMILES for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide is CCC(C(=O)Nc1cc(Cl)ccc1OC)n1c(N)nnc1SC.
What is the InChIKey of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide?
The InChIKey is FFAQPMVWAGZFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O2S/c1-4-10(20-13(16)18-19-14(20)23-3)12(21)17-9-7-8(15)5-6-11(9)22-2/h5-7,10H,4H2,1-3H3,(H2,16,18)(H,17,21).
What are the key properties of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide?
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide has a molecular weight of 355.85 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide is sourced from PubChem (CID 46305388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).