N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C11H20N4OS — CID 7352426

IUPACN-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C11H20N4OS/c1-8(2)15-7-12-14-10(15)17-6-9(16)13-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,16)
InChIKeyNPMRWEJKTZHITC-UHFFFAOYSA-N
MW256.38 g/mol
LogP1.87
Rot. Bonds4

About N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7352426) has the molecular formula C11H20N4OS and a molecular weight of 256.38 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7352426
Molecular FormulaC11H20N4OS
Molecular Weight256.38 g/mol
Exact Mass256.14
IUPAC NameN-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C11H20N4OS/c1-8(2)15-7-12-14-10(15)17-6-9(16)13-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,16)
InChIKeyNPMRWEJKTZHITC-UHFFFAOYSA-N
XLogP1.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7352426) is N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NPMRWEJKTZHITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-8(2)15-7-12-14-10(15)17-6-9(16)13-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,16).
What are the key properties of N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 256.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7352426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).