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

C10H18N4O2S — CID 29065460

IUPAC2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC)CCn1cnnc1SCC(=O)O
InChIInChI=1S/C10H18N4O2S/c1-3-13(4-2)5-6-14-8-11-12-10(14)17-7-9(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyYFGOQFTZFJKSCZ-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.80
Rot. Bonds8

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

2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29065460) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29065460
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC)CCn1cnnc1SCC(=O)O
InChIInChI=1S/C10H18N4O2S/c1-3-13(4-2)5-6-14-8-11-12-10(14)17-7-9(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyYFGOQFTZFJKSCZ-UHFFFAOYSA-N
XLogP0.80
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065392
2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148549
2-[[4-(4-amino-4-oxobutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60865243
2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43552920
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
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383
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-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63302526
2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007507
2-[1-[3-(diethylamino)propyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070562

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29065460) is 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCN(CC)CCn1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YFGOQFTZFJKSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-3-13(4-2)5-6-14-8-11-12-10(14)17-7-9(15)16/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 258.35 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29065460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).