2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C8H12N4O3S — CID 43552920

IUPAC2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(=O)NCCn1cnnc1SCC(=O)O
InChIInChI=1S/C8H12N4O3S/c1-6(13)9-2-3-12-5-10-11-8(12)16-4-7(14)15/h5H,2-4H2,1H3,(H,9,13)(H,14,15)
InChIKeyPXOHJMAVZYLERQ-UHFFFAOYSA-N
MW244.28 g/mol
LogP-0.41
Rot. Bonds6

About 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43552920) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43552920
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(=O)NCCn1cnnc1SCC(=O)O
InChIInChI=1S/C8H12N4O3S/c1-6(13)9-2-3-12-5-10-11-8(12)16-4-7(14)15/h5H,2-4H2,1H3,(H,9,13)(H,14,15)
InChIKeyPXOHJMAVZYLERQ-UHFFFAOYSA-N
XLogP-0.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 9379491
2-[[4-(4-amino-4-oxobutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60865243
2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065392
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383
2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431318
2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62986994
N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]acetamide
CID 157038001
2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62314299
2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83143330
2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79401210
2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63302526

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43552920) is 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(=O)NCCn1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PXOHJMAVZYLERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-6(13)9-2-3-12-5-10-11-8(12)16-4-7(14)15/h5H,2-4H2,1H3,(H,9,13)(H,14,15).
What are the key properties of 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 244.28 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43552920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).