4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid

C15H13N5O2S — CID 686819

IUPAC4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3cc(C4CC4)[nH]n3)n[nH]c2=S)cc1
InChIInChI=1S/C15H13N5O2S/c21-14(22)9-3-5-10(6-4-9)20-13(18-19-15(20)23)12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H,16,17)(H,19,23)(H,21,22)
InChIKeyCITMGAYWFLLRGW-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.90
Rot. Bonds4

About 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid

4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 686819) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
PubChem CID686819
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3cc(C4CC4)[nH]n3)n[nH]c2=S)cc1
InChIInChI=1S/C15H13N5O2S/c21-14(22)9-3-5-10(6-4-9)20-13(18-19-15(20)23)12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H,16,17)(H,19,23)(H,21,22)
InChIKeyCITMGAYWFLLRGW-UHFFFAOYSA-N
XLogP2.90
TPSA99.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid (CID 686819) is 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid is O=C(O)c1ccc(-n2c(-c3cc(C4CC4)[nH]n3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is CITMGAYWFLLRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c21-14(22)9-3-5-10(6-4-9)20-13(18-19-15(20)23)12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H,16,17)(H,19,23)(H,21,22).
What are the key properties of 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 327.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 686819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).