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

C12H23N5OS — CID 7743189

IUPAC2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCCCc1nnc(SCC(=O)NCC(C)C)n1N
InChIInChI=1S/C12H23N5OS/c1-4-5-6-10-15-16-12(17(10)13)19-8-11(18)14-7-9(2)3/h9H,4-8,13H2,1-3H3,(H,14,18)
InChIKeyQBAGFEGAIUNDBF-UHFFFAOYSA-N
MW285.42 g/mol
LogP1.20
Rot. Bonds8

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

2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 7743189) has the molecular formula C12H23N5OS and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID7743189
Molecular FormulaC12H23N5OS
Molecular Weight285.42 g/mol
Exact Mass285.16
IUPAC Name2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCCCc1nnc(SCC(=O)NCC(C)C)n1N
InChIInChI=1S/C12H23N5OS/c1-4-5-6-10-15-16-12(17(10)13)19-8-11(18)14-7-9(2)3/h9H,4-8,13H2,1-3H3,(H,14,18)
InChIKeyQBAGFEGAIUNDBF-UHFFFAOYSA-N
XLogP1.20
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide (CID 7743189) is 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide is CCCCc1nnc(SCC(=O)NCC(C)C)n1N.
What is the InChIKey of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is QBAGFEGAIUNDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5OS/c1-4-5-6-10-15-16-12(17(10)13)19-8-11(18)14-7-9(2)3/h9H,4-8,13H2,1-3H3,(H,14,18).
What are the key properties of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 285.42 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 7743189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).