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

C12H14N4O2S — CID 115391912

IUPAC2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCC(C)n1c(SCC(=O)O)nnc1-c1ccncc1
InChIInChI=1S/C12H14N4O2S/c1-8(2)16-11(9-3-5-13-6-4-9)14-15-12(16)19-7-10(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyZSJKIBFHBGCXQS-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.10
Rot. Bonds5

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

2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 115391912) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID115391912
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCC(C)n1c(SCC(=O)O)nnc1-c1ccncc1
InChIInChI=1S/C12H14N4O2S/c1-8(2)16-11(9-3-5-13-6-4-9)14-15-12(16)19-7-10(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyZSJKIBFHBGCXQS-UHFFFAOYSA-N
XLogP2.10
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709
2-[[5-(5-bromo-3-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391954
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
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-[[5-(4,5-dimethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391968
2-[[4-propan-2-yl-5-(thiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391931
2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104639094
2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392019
2-[[5-(2-fluoro-4-hydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136751676

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 115391912) is 2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CC(C)n1c(SCC(=O)O)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is ZSJKIBFHBGCXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8(2)16-11(9-3-5-13-6-4-9)14-15-12(16)19-7-10(17)18/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 278.34 g/mol, XLogP of 2.10, 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-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 115391912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).