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

C8H14N4O3S — CID 102701041

IUPAC2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(C)Cn1c(N)nnc1SCC(=O)O
InChIInChI=1S/C8H14N4O3S/c1-5(15-2)3-12-7(9)10-11-8(12)16-4-6(13)14/h5H,3-4H2,1-2H3,(H2,9,10)(H,13,14)
InChIKeyJHKKNQJKZYTONI-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.07
Rot. Bonds6

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

2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 102701041) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID102701041
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(C)Cn1c(N)nnc1SCC(=O)O
InChIInChI=1S/C8H14N4O3S/c1-5(15-2)3-12-7(9)10-11-8(12)16-4-6(13)14/h5H,3-4H2,1-2H3,(H2,9,10)(H,13,14)
InChIKeyJHKKNQJKZYTONI-UHFFFAOYSA-N
XLogP0.07
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102699271
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573041
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83203424
methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
CID 9145975
2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115407736
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114112140

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 102701041) is 2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COC(C)Cn1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JHKKNQJKZYTONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c1-5(15-2)3-12-7(9)10-11-8(12)16-4-6(13)14/h5H,3-4H2,1-2H3,(H2,9,10)(H,13,14).
What are the key properties of 2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 246.29 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 102701041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).