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

C12H21N3O2S — CID 115393105

IUPAC2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cc1nnc(SCC(=O)O)n1C)C(C)(C)C
InChIInChI=1S/C12H21N3O2S/c1-8(12(2,3)4)6-9-13-14-11(15(9)5)18-7-10(16)17/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyKFDWRRYFNSNJPB-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.22
Rot. Bonds5

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

2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115393105) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115393105
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cc1nnc(SCC(=O)O)n1C)C(C)(C)C
InChIInChI=1S/C12H21N3O2S/c1-8(12(2,3)4)6-9-13-14-11(15(9)5)18-7-10(16)17/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyKFDWRRYFNSNJPB-UHFFFAOYSA-N
XLogP2.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392944
2-[[5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393115
2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83143330
2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915041
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300786
2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645984
2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114875273
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115393105) is 2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(Cc1nnc(SCC(=O)O)n1C)C(C)(C)C.
What is the InChIKey of 2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KFDWRRYFNSNJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8(12(2,3)4)6-9-13-14-11(15(9)5)18-7-10(16)17/h8H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115393105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).