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

C12H15N5O2S — CID 115392019

IUPAC2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cnc(-c2nnc(SCC(=O)O)n2C(C)C)cn1
InChIInChI=1S/C12H15N5O2S/c1-7(2)17-11(9-5-13-8(3)4-14-9)15-16-12(17)20-6-10(18)19/h4-5,7H,6H2,1-3H3,(H,18,19)
InChIKeySDZZEFMEFYEHBQ-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.80
Rot. Bonds5

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

2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392019) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392019
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cnc(-c2nnc(SCC(=O)O)n2C(C)C)cn1
InChIInChI=1S/C12H15N5O2S/c1-7(2)17-11(9-5-13-8(3)4-14-9)15-16-12(17)20-6-10(18)19/h4-5,7H,6H2,1-3H3,(H,18,19)
InChIKeySDZZEFMEFYEHBQ-UHFFFAOYSA-N
XLogP1.80
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104639094
2-[[5-(5-bromo-3-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391954
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
2-[[4-propan-2-yl-5-(thiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391931
2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[[5-(4,5-dimethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391968
2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392087
2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391979
2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62847746
2-[[5-(2-fluoro-4-hydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136751676
2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391965

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392019) is 2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cnc(-c2nnc(SCC(=O)O)n2C(C)C)cn1.
What is the InChIKey of 2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SDZZEFMEFYEHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-7(2)17-11(9-5-13-8(3)4-14-9)15-16-12(17)20-6-10(18)19/h4-5,7H,6H2,1-3H3,(H,18,19).
What are the key properties of 2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).