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

C12H21N5O2S — CID 2090862

IUPACN-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)NC(=O)NC(C)(C)C)n[nH]1
InChIInChI=1S/C12H21N5O2S/c1-7(2)9-14-11(17-16-9)20-6-8(18)13-10(19)15-12(3,4)5/h7H,6H2,1-5H3,(H,14,16,17)(H2,13,15,18,19)
InChIKeyCCQGSTBZEUFTMP-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.64
Rot. Bonds4

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

N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2090862) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2090862
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC NameN-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)NC(=O)NC(C)(C)C)n[nH]1
InChIInChI=1S/C12H21N5O2S/c1-7(2)9-14-11(17-16-9)20-6-8(18)13-10(19)15-12(3,4)5/h7H,6H2,1-5H3,(H,14,16,17)(H2,13,15,18,19)
InChIKeyCCQGSTBZEUFTMP-UHFFFAOYSA-N
XLogP1.64
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2090862) is N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nc(SCC(=O)NC(=O)NC(C)(C)C)n[nH]1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CCQGSTBZEUFTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-7(2)9-14-11(17-16-9)20-6-8(18)13-10(19)15-12(3,4)5/h7H,6H2,1-5H3,(H,14,16,17)(H2,13,15,18,19).
What are the key properties of N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 299.40 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2090862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).