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

C20H22ClN5O2S — CID 46305865

IUPAC2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(OC)c(Cl)c1)n1c(N)nnc1SCc1ccccc1
InChIInChI=1S/C20H22ClN5O2S/c1-3-16(18(27)23-14-9-10-17(28-2)15(21)11-14)26-19(22)24-25-20(26)29-12-13-7-5-4-6-8-13/h4-11,16H,3,12H2,1-2H3,(H2,22,24)(H,23,27)
InChIKeyGPJGJZUTWRGJDD-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.40
Rot. Bonds8

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

2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide (PubChem CID 46305865) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide
PubChem CID46305865
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(OC)c(Cl)c1)n1c(N)nnc1SCc1ccccc1
InChIInChI=1S/C20H22ClN5O2S/c1-3-16(18(27)23-14-9-10-17(28-2)15(21)11-14)26-19(22)24-25-20(26)29-12-13-7-5-4-6-8-13/h4-11,16H,3,12H2,1-2H3,(H2,22,24)(H,23,27)
InChIKeyGPJGJZUTWRGJDD-UHFFFAOYSA-N
XLogP4.40
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305853
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
CID 46305388
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 98275193
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(2,4-dimethoxyphenyl)butanamide
CID 46305555
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 46306058
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 46306076
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
ethyl 2-[[5-amino-4-[1-(4-bromoanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306525

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide?
The IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide (CID 46305865) is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide.
What is the SMILES notation for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide?
The canonical SMILES for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide is CCC(C(=O)Nc1ccc(OC)c(Cl)c1)n1c(N)nnc1SCc1ccccc1.
What is the InChIKey of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide?
The InChIKey is GPJGJZUTWRGJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-3-16(18(27)23-14-9-10-17(28-2)15(21)11-14)26-19(22)24-25-20(26)29-12-13-7-5-4-6-8-13/h4-11,16H,3,12H2,1-2H3,(H2,22,24)(H,23,27).
What are the key properties of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide?
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide has a molecular weight of 431.95 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide is sourced from PubChem (CID 46305865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).