2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H24N4O2S — CID 43148549

IUPAC2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC)CCCC(C)n1cnnc1SCC(=O)O
InChIInChI=1S/C13H24N4O2S/c1-4-16(5-2)8-6-7-11(3)17-10-14-15-13(17)20-9-12(18)19/h10-11H,4-9H2,1-3H3,(H,18,19)
InChIKeyIZRXCUCAXDSGGE-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.14
Rot. Bonds10

About 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43148549) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43148549
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC)CCCC(C)n1cnnc1SCC(=O)O
InChIInChI=1S/C13H24N4O2S/c1-4-16(5-2)8-6-7-11(3)17-10-14-15-13(17)20-9-12(18)19/h10-11H,4-9H2,1-3H3,(H,18,19)
InChIKeyIZRXCUCAXDSGGE-UHFFFAOYSA-N
XLogP2.14
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149433
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64641691
2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148552
2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54958823
2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62991227
2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065392
2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62986994
4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43172446
2-[1-[3-(diethylamino)propyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070562
3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 60830906
2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43148549) is 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCN(CC)CCCC(C)n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IZRXCUCAXDSGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-4-16(5-2)8-6-7-11(3)17-10-14-15-13(17)20-9-12(18)19/h10-11H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 300.43 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43148549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).