2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid

C9H14N4O3S — CID 106302145

IUPAC2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCCn1cnnc1CNC(=O)CSCC(=O)O
InChIInChI=1S/C9H14N4O3S/c1-2-13-6-11-12-7(13)3-10-8(14)4-17-5-9(15)16/h6H,2-5H2,1H3,(H,10,14)(H,15,16)
InChIKeyNMSXXFIVSJCFJO-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.27
Rot. Bonds7

About 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 106302145) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID106302145
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCCn1cnnc1CNC(=O)CSCC(=O)O
InChIInChI=1S/C9H14N4O3S/c1-2-13-6-11-12-7(13)3-10-8(14)4-17-5-9(15)16/h6H,2-5H2,1H3,(H,10,14)(H,15,16)
InChIKeyNMSXXFIVSJCFJO-UHFFFAOYSA-N
XLogP-0.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106303782
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
2-(azetidin-3-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 103813771
6-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]hexanamide
CID 105056213
2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
CID 106303335
3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 106303745
1-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 114170931
(3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
CID 95155438
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 106301572
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbutanamide
CID 106302459
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylpropanamide
CID 103813792
3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 106303640

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 106302145) is 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is CCn1cnnc1CNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NMSXXFIVSJCFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-2-13-6-11-12-7(13)3-10-8(14)4-17-5-9(15)16/h6H,2-5H2,1H3,(H,10,14)(H,15,16).
What are the key properties of 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 258.30 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 106302145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).