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

C13H23N5O2S — CID 17444491

IUPACN-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C13H23N5O2S/c1-12(2,3)9-15-11(18-17-9)21-7-8(19)14-10(20)16-13(4,5)6/h7H2,1-6H3,(H,15,17,18)(H2,14,16,19,20)
InChIKeyPYFVFHFJTNESFC-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.82
Rot. Bonds3

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

N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17444491) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17444491
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC NameN-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C13H23N5O2S/c1-12(2,3)9-15-11(18-17-9)21-7-8(19)14-10(20)16-13(4,5)6/h7H2,1-6H3,(H,15,17,18)(H2,14,16,19,20)
InChIKeyPYFVFHFJTNESFC-UHFFFAOYSA-N
XLogP1.82
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2090862
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17458889
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 43302063
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 17455387
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24649349
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 18266518
N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide
CID 67829990
methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 15017028
methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
CID 19370933
N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 27736308
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 18228212

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17444491) is N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PYFVFHFJTNESFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-12(2,3)9-15-11(18-17-9)21-7-8(19)14-10(20)16-13(4,5)6/h7H2,1-6H3,(H,15,17,18)(H2,14,16,19,20).
What are the key properties of N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 313.43 g/mol, XLogP of 1.82, 3 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-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17444491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).