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

C8H12N6O2S — CID 34227623

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
SMILESNc1nc(SCC(=O)NC(=O)NC2CC2)n[nH]1
InChIInChI=1S/C8H12N6O2S/c9-6-12-8(14-13-6)17-3-5(15)11-7(16)10-4-1-2-4/h4H,1-3H2,(H3,9,12,13,14)(H2,10,11,15,16)
InChIKeySMRBBRQNQROGIZ-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.53
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (PubChem CID 34227623) has the molecular formula C8H12N6O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
PubChem CID34227623
Molecular FormulaC8H12N6O2S
Molecular Weight256.29 g/mol
Exact Mass256.07
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
SMILESNc1nc(SCC(=O)NC(=O)NC2CC2)n[nH]1
InChIInChI=1S/C8H12N6O2S/c9-6-12-8(14-13-6)17-3-5(15)11-7(16)10-4-1-2-4/h4H,1-3H2,(H3,9,12,13,14)(H2,10,11,15,16)
InChIKeySMRBBRQNQROGIZ-UHFFFAOYSA-N
XLogP-0.53
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-cyclopropylacetamide
CID 9416949
N-(cyclohexylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7415704
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide
CID 43213339
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2693147
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
CID 98495357
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896589
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid
CID 154909706
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 43213047
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2200753
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3303284

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (CID 34227623) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide is Nc1nc(SCC(=O)NC(=O)NC2CC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The InChIKey is SMRBBRQNQROGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O2S/c9-6-12-8(14-13-6)17-3-5(15)11-7(16)10-4-1-2-4/h4H,1-3H2,(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-(cyclopropylcarbamoyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide has a molecular weight of 256.29 g/mol, XLogP of -0.53, 4 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-(cyclopropylcarbamoyl)acetamide is sourced from PubChem (CID 34227623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).