2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide

C8H15N5O3S — CID 61140979

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide
SMILESCS(=O)(=O)CCCNC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H15N5O3S/c1-17(15,16)4-2-3-10-7(14)5-13-6-11-8(9)12-13/h6H,2-5H2,1H3,(H2,9,12)(H,10,14)
InChIKeyRHKRNUMMFDXAFW-UHFFFAOYSA-N
MW261.31 g/mol
LogP-1.59
Rot. Bonds6

About 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide (PubChem CID 61140979) has the molecular formula C8H15N5O3S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide
PubChem CID61140979
Molecular FormulaC8H15N5O3S
Molecular Weight261.31 g/mol
Exact Mass261.09
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide
SMILESCS(=O)(=O)CCCNC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H15N5O3S/c1-17(15,16)4-2-3-10-7(14)5-13-6-11-8(9)12-13/h6H,2-5H2,1H3,(H2,9,12)(H,10,14)
InChIKeyRHKRNUMMFDXAFW-UHFFFAOYSA-N
XLogP-1.59
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 53529437
2-Acetamido-4-methanesulfonyl-N-(4H-1,2,4-triazol-3-YL)butanamide
CID 4255992
N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-(propylthio)acetamide
CID 91832291
N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274652
4-Methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 43211267
N-(1,1-dioxothiolan-3-yl)-2-(tetrazol-1-yl)acetamide
CID 45148250
N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 47036551
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 47162051
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 54901519
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-4-yl)acetamide
CID 54901620
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 54901713
2-(3-Amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 54902133

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide (CID 61140979) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide is CS(=O)(=O)CCCNC(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide?
The InChIKey is RHKRNUMMFDXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O3S/c1-17(15,16)4-2-3-10-7(14)5-13-6-11-8(9)12-13/h6H,2-5H2,1H3,(H2,9,12)(H,10,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide has a molecular weight of 261.31 g/mol, XLogP of -1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide is sourced from PubChem (CID 61140979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).