N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide

C8H15N5OS — CID 122567549

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide
SMILESCC(C)SCC(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C8H15N5OS/c1-5(2)15-4-7(14)10-3-6-11-8(9)13-12-6/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13)
InChIKeyFGWGSOGATUKYKV-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.14
Rot. Bonds5

About N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide (PubChem CID 122567549) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide
PubChem CID122567549
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide
SMILESCC(C)SCC(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C8H15N5OS/c1-5(2)15-4-7(14)10-3-6-11-8(9)13-12-6/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13)
InChIKeyFGWGSOGATUKYKV-UHFFFAOYSA-N
XLogP0.14
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide (CID 122567549) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide is CC(C)SCC(=O)NCc1nc(N)n[nH]1.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide?
The InChIKey is FGWGSOGATUKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-5(2)15-4-7(14)10-3-6-11-8(9)13-12-6/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide has a molecular weight of 229.31 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-propan-2-ylsulfanylacetamide is sourced from PubChem (CID 122567549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).