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

C8H14N6O2S — CID 5032530

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C8H14N6O2S/c1-2-3-10-7(16)11-5(15)4-17-8-12-6(9)13-14-8/h2-4H2,1H3,(H3,9,12,13,14)(H2,10,11,15,16)
InChIKeyRDNKYGROPBPKOK-UHFFFAOYSA-N
MW258.31 g/mol
LogP-0.29
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide (PubChem CID 5032530) has the molecular formula C8H14N6O2S and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
PubChem CID5032530
Molecular FormulaC8H14N6O2S
Molecular Weight258.31 g/mol
Exact Mass258.09
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C8H14N6O2S/c1-2-3-10-7(16)11-5(15)4-17-8-12-6(9)13-14-8/h2-4H2,1H3,(H3,9,12,13,14)(H2,10,11,15,16)
InChIKeyRDNKYGROPBPKOK-UHFFFAOYSA-N
XLogP-0.29
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 5307194
ethyl 2-[(3-{[(isopropylamino)carbonyl]amino}-1H-1,2,4-triazol-5-yl)sulfanyl]acetate
CID 3768800
ethyl 2-[(3-{[(butylamino)carbonyl]amino}-1H-1,2,4-triazol-5-yl)sulfanyl]acetate
CID 3465675
3-(3-methylbutyl)-1-[2-(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]urea
CID 16278746
S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate
CID 14893655
S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate
CID 19827341
S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate
CID 21642785
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2628654
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 2630093
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2630097
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 2634373
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide
CID 4295590

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide (CID 5032530) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide?
The InChIKey is RDNKYGROPBPKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O2S/c1-2-3-10-7(16)11-5(15)4-17-8-12-6(9)13-14-8/h2-4H2,1H3,(H3,9,12,13,14)(H2,10,11,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide has a molecular weight of 258.31 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 5032530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).