2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C8H12N4O4S — CID 62896185

IUPAC2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCNC(=O)C(C)n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C8H12N4O4S/c1-4(6(15)9-2)12-7(16)10-11-8(12)17-3-5(13)14/h4H,3H2,1-2H3,(H,9,15)(H,10,16)(H,13,14)
InChIKeyCDMOLVKINCZGIL-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.94
Rot. Bonds5

About 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62896185) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62896185
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCNC(=O)C(C)n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C8H12N4O4S/c1-4(6(15)9-2)12-7(16)10-11-8(12)17-3-5(13)14/h4H,3H2,1-2H3,(H,9,15)(H,10,16)(H,13,14)
InChIKeyCDMOLVKINCZGIL-UHFFFAOYSA-N
XLogP-0.94
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897481
2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55130069
2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896003
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102908249
2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 63748539
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896005
N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76975735
3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883271
2-[[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896373
2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896570

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62896185) is 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CNC(=O)C(C)n1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CDMOLVKINCZGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-4(6(15)9-2)12-7(16)10-11-8(12)17-3-5(13)14/h4H,3H2,1-2H3,(H,9,15)(H,10,16)(H,13,14).
What are the key properties of 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 260.27 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62896185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).