2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide

C14H19N5OS — CID 3188531

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
SMILESCCC(C)c1ccc(NC(=O)CSc2nncn2N)cc1
InChIInChI=1S/C14H19N5OS/c1-3-10(2)11-4-6-12(7-5-11)17-13(20)8-21-14-18-16-9-19(14)15/h4-7,9-10H,3,8,15H2,1-2H3,(H,17,20)
InChIKeyHSURGUOPLONCCS-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.24
Rot. Bonds6

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide (PubChem CID 3188531) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
PubChem CID3188531
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
SMILESCCC(C)c1ccc(NC(=O)CSc2nncn2N)cc1
InChIInChI=1S/C14H19N5OS/c1-3-10(2)11-4-6-12(7-5-11)17-13(20)8-21-14-18-16-9-19(14)15/h4-7,9-10H,3,8,15H2,1-2H3,(H,17,20)
InChIKeyHSURGUOPLONCCS-UHFFFAOYSA-N
XLogP2.24
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide (CID 3188531) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide is CCC(C)c1ccc(NC(=O)CSc2nncn2N)cc1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?
The InChIKey is HSURGUOPLONCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-3-10(2)11-4-6-12(7-5-11)17-13(20)8-21-14-18-16-9-19(14)15/h4-7,9-10H,3,8,15H2,1-2H3,(H,17,20).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide has a molecular weight of 305.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide is sourced from PubChem (CID 3188531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).