2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

C13H16N6O3S2 — CID 5131512

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1C1CC1
InChIInChI=1S/C13H16N6O3S2/c14-19-12(8-4-5-8)17-18-13(19)23-7-11(20)16-9-2-1-3-10(6-9)24(15,21)22/h1-3,6,8H,4-5,7,14H2,(H,16,20)(H2,15,21,22)
InChIKeyHBKBNSKYWIZZPJ-UHFFFAOYSA-N
MW368.44 g/mol
LogP0.25
Rot. Bonds6

About 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (PubChem CID 5131512) has the molecular formula C13H16N6O3S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
PubChem CID5131512
Molecular FormulaC13H16N6O3S2
Molecular Weight368.44 g/mol
Exact Mass368.07
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1C1CC1
InChIInChI=1S/C13H16N6O3S2/c14-19-12(8-4-5-8)17-18-13(19)23-7-11(20)16-9-2-1-3-10(6-9)24(15,21)22/h1-3,6,8H,4-5,7,14H2,(H,16,20)(H2,15,21,22)
InChIKeyHBKBNSKYWIZZPJ-UHFFFAOYSA-N
XLogP0.25
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3636779
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4881892
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 16296178
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4561207
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4840664
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5007780
N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876770
N-(3-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876772
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 16291822
2-[(5-butyl-1H-1,2,4-triazol-3-yl)thio]-N-(4-sulfamoylphenyl)acetamide
CID 2162441
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 3931223
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4422025

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (CID 5131512) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is Nn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1C1CC1.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The InChIKey is HBKBNSKYWIZZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S2/c14-19-12(8-4-5-8)17-18-13(19)23-7-11(20)16-9-2-1-3-10(6-9)24(15,21)22/h1-3,6,8H,4-5,7,14H2,(H,16,20)(H2,15,21,22).
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 368.44 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 5131512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).