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

C14H23N3O3S — CID 115392013

IUPAC2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1OC(C)C(c2nnc(SCC(=O)O)n2C(C)C)C1C
InChIInChI=1S/C14H23N3O3S/c1-7(2)17-13(12-8(3)9(4)20-10(12)5)15-16-14(17)21-6-11(18)19/h7-10,12H,6H2,1-5H3,(H,18,19)
InChIKeyMXHFYKCJFOKIGG-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.56
Rot. Bonds5

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

2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392013) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392013
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1OC(C)C(c2nnc(SCC(=O)O)n2C(C)C)C1C
InChIInChI=1S/C14H23N3O3S/c1-7(2)17-13(12-8(3)9(4)20-10(12)5)15-16-14(17)21-6-11(18)19/h7-10,12H,6H2,1-5H3,(H,18,19)
InChIKeyMXHFYKCJFOKIGG-UHFFFAOYSA-N
XLogP2.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300867
2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391989
2-[[5-(2-methyloxolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300657
2-[[5-(oxan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391936
2-[[5-(2,2-dimethylcyclopentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107180102
2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645842
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[[5-[cyclopropyl(methyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645994
2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573913
2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391979
2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020870

Frequently Asked Questions

What is the IUPAC name of 2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392013) is 2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1OC(C)C(c2nnc(SCC(=O)O)n2C(C)C)C1C.
What is the InChIKey of 2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MXHFYKCJFOKIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-7(2)17-13(12-8(3)9(4)20-10(12)5)15-16-14(17)21-6-11(18)19/h7-10,12H,6H2,1-5H3,(H,18,19).
What are the key properties of 2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 313.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).