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

C13H17N5O2S — CID 62847746

IUPAC2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cnc(Cn2c(SCC(=O)O)nnc2C(C)C)cn1
InChIInChI=1S/C13H17N5O2S/c1-8(2)12-16-17-13(21-7-11(19)20)18(12)6-10-5-14-9(3)4-15-10/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyFOJLPFWLYGPSQA-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.72
Rot. Bonds6

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

2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62847746) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62847746
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cnc(Cn2c(SCC(=O)O)nnc2C(C)C)cn1
InChIInChI=1S/C13H17N5O2S/c1-8(2)12-16-17-13(21-7-11(19)20)18(12)6-10-5-14-9(3)4-15-10/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyFOJLPFWLYGPSQA-UHFFFAOYSA-N
XLogP1.72
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296107
2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62532418
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392019
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106034059
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83203424
2-[[4-(2-cyclopentylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60920061
2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43568490
2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107414219
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62847746) is 2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cnc(Cn2c(SCC(=O)O)nnc2C(C)C)cn1.
What is the InChIKey of 2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FOJLPFWLYGPSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-8(2)12-16-17-13(21-7-11(19)20)18(12)6-10-5-14-9(3)4-15-10/h4-5,8H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 307.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62847746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).