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

C13H17N5O3S2 — CID 3636779

IUPAC2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n[nH]1
InChIInChI=1S/C13H17N5O3S2/c1-8(2)12-16-13(18-17-12)22-7-11(19)15-9-4-3-5-10(6-9)23(14,20)21/h3-6,8H,7H2,1-2H3,(H,15,19)(H2,14,20,21)(H,16,17,18)
InChIKeySVJXYZUBMMECRC-UHFFFAOYSA-N
MW355.45 g/mol
LogP1.31
Rot. Bonds6

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

2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (PubChem CID 3636779) has the molecular formula C13H17N5O3S2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
PubChem CID3636779
Molecular FormulaC13H17N5O3S2
Molecular Weight355.45 g/mol
Exact Mass355.08
IUPAC Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n[nH]1
InChIInChI=1S/C13H17N5O3S2/c1-8(2)12-16-13(18-17-12)22-7-11(19)15-9-4-3-5-10(6-9)23(14,20)21/h3-6,8H,7H2,1-2H3,(H,15,19)(H2,14,20,21)(H,16,17,18)
InChIKeySVJXYZUBMMECRC-UHFFFAOYSA-N
XLogP1.31
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 969724
N-(4-Dimethylamino-phenyl)-2-(5-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083046
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 4841325
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4881892
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 4965092
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 16296178
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2200722
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
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-butyl-1H-1,2,4-triazol-3-yl)thio]-N-(4-sulfamoylphenyl)acetamide
CID 2162441

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (CID 3636779) is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is CC(C)c1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n[nH]1.
What is the InChIKey of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The InChIKey is SVJXYZUBMMECRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S2/c1-8(2)12-16-13(18-17-12)22-7-11(19)15-9-4-3-5-10(6-9)23(14,20)21/h3-6,8H,7H2,1-2H3,(H,15,19)(H2,14,20,21)(H,16,17,18).
What are the key properties of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 355.45 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 3636779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).