2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

C14H20N6O3S2 — CID 18291422

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)Sc1nncn1N
InChIInChI=1S/C14H20N6O3S2/c1-9-5-6-11(25(22,23)19(3)4)7-12(9)17-13(21)10(2)24-14-18-16-8-20(14)15/h5-8,10H,15H2,1-4H3,(H,17,21)
InChIKeyHHMZMZQQPVRVGA-UHFFFAOYSA-N
MW384.49 g/mol
LogP0.67
Rot. Bonds6

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (PubChem CID 18291422) has the molecular formula C14H20N6O3S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
PubChem CID18291422
Molecular FormulaC14H20N6O3S2
Molecular Weight384.49 g/mol
Exact Mass384.10
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)Sc1nncn1N
InChIInChI=1S/C14H20N6O3S2/c1-9-5-6-11(25(22,23)19(3)4)7-12(9)17-13(21)10(2)24-14-18-16-8-20(14)15/h5-8,10H,15H2,1-4H3,(H,17,21)
InChIKeyHHMZMZQQPVRVGA-UHFFFAOYSA-N
XLogP0.67
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743321
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16604498
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanamide
CID 42886823
(2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 25330741
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methylbutanamide
CID 61258908
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
(2R)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 25390631
(2R)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 41216514
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(methylamino)propanamide
CID 60638627
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 8949236
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625154
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 7743336

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (CID 18291422) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)Sc1nncn1N.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The InChIKey is HHMZMZQQPVRVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3S2/c1-9-5-6-11(25(22,23)19(3)4)7-12(9)17-13(21)10(2)24-14-18-16-8-20(14)15/h5-8,10H,15H2,1-4H3,(H,17,21).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide has a molecular weight of 384.49 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is sourced from PubChem (CID 18291422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).