2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C9H14N4O3S — CID 104570161

IUPAC2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1cnc(CCNC(=O)CSCC(=O)O)n1
InChIInChI=1S/C9H14N4O3S/c1-13-6-11-7(12-13)2-3-10-8(14)4-17-5-9(15)16/h6H,2-5H2,1H3,(H,10,14)(H,15,16)
InChIKeySVGHAIOHJARUAF-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.71
Rot. Bonds7

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

2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570161) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104570161
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1cnc(CCNC(=O)CSCC(=O)O)n1
InChIInChI=1S/C9H14N4O3S/c1-13-6-11-7(12-13)2-3-10-8(14)4-17-5-9(15)16/h6H,2-5H2,1H3,(H,10,14)(H,15,16)
InChIKeySVGHAIOHJARUAF-UHFFFAOYSA-N
XLogP-0.71
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 ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide
CID 80686448
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80683065
2-[(2-methylpropan-2-yl)oxy]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 112605558
3-amino-3-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80682439
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682330
2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide
CID 80689665
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
CID 80688771
2-(azetidin-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80683153
3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 80689159

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 104570161) is 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is Cn1cnc(CCNC(=O)CSCC(=O)O)n1.
What is the InChIKey of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is SVGHAIOHJARUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-13-6-11-7(12-13)2-3-10-8(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-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 258.30 g/mol, XLogP of -0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).