2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C15H15N5O2S2 — CID 138538519

IUPAC2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1cc(-c2sc(-n3cnnc3SCC(=O)O)c3c2CCC3)cn1
InChIInChI=1S/C15H15N5O2S2/c1-19-6-9(5-17-19)13-10-3-2-4-11(10)14(24-13)20-8-16-18-15(20)23-7-12(21)22/h5-6,8H,2-4,7H2,1H3,(H,21,22)
InChIKeyAUBNFBHSWRXUKL-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.39
Rot. Bonds5

About 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 138538519) has the molecular formula C15H15N5O2S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID138538519
Molecular FormulaC15H15N5O2S2
Molecular Weight361.45 g/mol
Exact Mass361.07
IUPAC Name2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1cc(-c2sc(-n3cnnc3SCC(=O)O)c3c2CCC3)cn1
InChIInChI=1S/C15H15N5O2S2/c1-19-6-9(5-17-19)13-10-3-2-4-11(10)14(24-13)20-8-16-18-15(20)23-7-12(21)22/h5-6,8H,2-4,7H2,1H3,(H,21,22)
InChIKeyAUBNFBHSWRXUKL-UHFFFAOYSA-N
XLogP2.39
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 138538633

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 138538519) is 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1cc(-c2sc(-n3cnnc3SCC(=O)O)c3c2CCC3)cn1.
What is the InChIKey of 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AUBNFBHSWRXUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S2/c1-19-6-9(5-17-19)13-10-3-2-4-11(10)14(24-13)20-8-16-18-15(20)23-7-12(21)22/h5-6,8H,2-4,7H2,1H3,(H,21,22).
What are the key properties of 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 361.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 138538519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).