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

C8H14N4O2S2 — CID 28915041

IUPAC2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)SCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C8H14N4O2S2/c1-5(2)15-3-6-10-11-8(12(6)9)16-4-7(13)14/h5H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyGIRYUIOPVRPKFQ-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.81
Rot. Bonds6

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

2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 28915041) has the molecular formula C8H14N4O2S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID28915041
Molecular FormulaC8H14N4O2S2
Molecular Weight262.36 g/mol
Exact Mass262.06
IUPAC Name2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)SCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C8H14N4O2S2/c1-5(2)15-3-6-10-11-8(12(6)9)16-4-7(13)14/h5H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyGIRYUIOPVRPKFQ-UHFFFAOYSA-N
XLogP0.81
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-amino-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070822
5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 28914672
3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
CID 28915821
2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915037
2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63189144
2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 112602935
2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020811
2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393105
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300891
2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114875273
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 28915041) is 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)SCc1nnc(SCC(=O)O)n1N.
What is the InChIKey of 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GIRYUIOPVRPKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S2/c1-5(2)15-3-6-10-11-8(12(6)9)16-4-7(13)14/h5H,3-4,9H2,1-2H3,(H,13,14).
What are the key properties of 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 262.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28915041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).