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

C12H15N5OS — CID 104602752

IUPAC4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCCNC(=O)c1ccc(N)c(Sc2ncnn2C)c1
InChIInChI=1S/C12H15N5OS/c1-3-14-11(18)8-4-5-9(13)10(6-8)19-12-15-7-16-17(12)2/h4-7H,3,13H2,1-2H3,(H,14,18)
InChIKeyHKTKAWGGNVNEJB-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.30
Rot. Bonds4

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

4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 104602752) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID104602752
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCCNC(=O)c1ccc(N)c(Sc2ncnn2C)c1
InChIInChI=1S/C12H15N5OS/c1-3-14-11(18)8-4-5-9(13)10(6-8)19-12-15-7-16-17(12)2/h4-7H,3,13H2,1-2H3,(H,14,18)
InChIKeyHKTKAWGGNVNEJB-UHFFFAOYSA-N
XLogP1.30
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethylbenzamide
CID 106921684
4-amino-N-ethyl-3-(2-methoxyethylsulfanyl)benzamide
CID 55190903
4-amino-N-ethyl-3-(3-methylphenyl)sulfanylbenzamide
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4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide
CID 63658099
4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide
CID 79682265
4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
CID 114790171
4-amino-N-methyl-3-(1-methylimidazol-2-yl)sulfanylbenzamide
CID 63357331
3-amino-N-ethyl-4-ethylsulfanylbenzamide
CID 83000148
4-amino-N-ethyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzamide
CID 115941798
ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate
CID 82795987
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 104602805
1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
CID 104603266

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The IUPAC name of 4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 104602752) is 4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide is CCNC(=O)c1ccc(N)c(Sc2ncnn2C)c1.
What is the InChIKey of 4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The InChIKey is HKTKAWGGNVNEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-3-14-11(18)8-4-5-9(13)10(6-8)19-12-15-7-16-17(12)2/h4-7H,3,13H2,1-2H3,(H,14,18).
What are the key properties of 4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 277.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 104602752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).