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

C13H17N5O2S — CID 62902326

IUPAC2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1cc(-n2c(SCC(=O)O)nnc2C2CC2)cn1
InChIInChI=1S/C13H17N5O2S/c1-8(2)17-6-10(5-14-17)18-12(9-3-4-9)15-16-13(18)21-7-11(19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyZCMLEVRQQYQUNN-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.10
Rot. Bonds6

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

2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62902326) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62902326
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1cc(-n2c(SCC(=O)O)nnc2C2CC2)cn1
InChIInChI=1S/C13H17N5O2S/c1-8(2)17-6-10(5-14-17)18-12(9-3-4-9)15-16-13(18)21-7-11(19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyZCMLEVRQQYQUNN-UHFFFAOYSA-N
XLogP2.10
TPSA85.83 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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62902326) is 2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)n1cc(-n2c(SCC(=O)O)nnc2C2CC2)cn1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZCMLEVRQQYQUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-8(2)17-6-10(5-14-17)18-12(9-3-4-9)15-16-13(18)21-7-11(19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 307.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62902326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).