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

C12H21N5O3S — CID 2394690

IUPACN-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(=O)NC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C12H21N5O3S/c1-5-6-17-10(20)15-16-11(17)21-7-8(18)13-9(19)14-12(2,3)4/h5-7H2,1-4H3,(H,15,20)(H2,13,14,18,19)
InChIKeyYDMWCAZOZKXOOL-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.70
Rot. Bonds5

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

N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2394690) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2394690
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC NameN-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(=O)NC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C12H21N5O3S/c1-5-6-17-10(20)15-16-11(17)21-7-8(18)13-9(19)14-12(2,3)4/h5-7H2,1-4H3,(H,15,20)(H2,13,14,18,19)
InChIKeyYDMWCAZOZKXOOL-UHFFFAOYSA-N
XLogP0.70
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 18202056
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8460379
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8574139
N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576681
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2576690
N,N-bis(2-methylpropyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650721
N-butan-2-yl-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42884178
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2576443
N-(cyclopentylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576677
N-(cyclohexylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650374
N-[(2R)-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7455493
N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7455531

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2394690) is N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NC(=O)NC(C)(C)C)n[nH]c1=O.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YDMWCAZOZKXOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-5-6-17-10(20)15-16-11(17)21-7-8(18)13-9(19)14-12(2,3)4/h5-7H2,1-4H3,(H,15,20)(H2,13,14,18,19).
What are the key properties of N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 315.40 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2394690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).