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

C13H19N5O2S — CID 115391965

IUPAC2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cc(-c2nnc(SCC(=O)O)n2C(C)C)n(C)n1
InChIInChI=1S/C13H19N5O2S/c1-5-9-6-10(17(4)16-9)12-14-15-13(18(12)8(2)3)21-7-11(19)20/h6,8H,5,7H2,1-4H3,(H,19,20)
InChIKeyFYCILCCBLNEKBZ-UHFFFAOYSA-N
MW309.40 g/mol
LogP2.00
Rot. Bonds6

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

2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391965) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391965
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cc(-c2nnc(SCC(=O)O)n2C(C)C)n(C)n1
InChIInChI=1S/C13H19N5O2S/c1-5-9-6-10(17(4)16-9)12-14-15-13(18(12)8(2)3)21-7-11(19)20/h6,8H,5,7H2,1-4H3,(H,19,20)
InChIKeyFYCILCCBLNEKBZ-UHFFFAOYSA-N
XLogP2.00
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392979
2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392678
2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391979
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-[[5-(4,5-dimethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391968
2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392087
2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392019
2-[[5-(5-bromo-3-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391954
2-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]propanoic acid
CID 66120183
2-[[4-propan-2-yl-5-(thiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391931

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391965) is 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1cc(-c2nnc(SCC(=O)O)n2C(C)C)n(C)n1.
What is the InChIKey of 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FYCILCCBLNEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-5-9-6-10(17(4)16-9)12-14-15-13(18(12)8(2)3)21-7-11(19)20/h6,8H,5,7H2,1-4H3,(H,19,20).
What are the key properties of 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).