3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol

C15H12N2OS — CID 62141709

IUPAC3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(Cn2ncc3ccccc32)c1
InChIInChI=1S/C15H12N2OS/c18-7-3-4-12-8-14(19-11-12)10-17-15-6-2-1-5-13(15)9-16-17/h1-2,5-6,8-9,11,18H,7,10H2
InChIKeyJDYYRROTZIRKNA-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.49
Rot. Bonds2

About 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol

3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 62141709) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
PubChem CID62141709
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(Cn2ncc3ccccc32)c1
InChIInChI=1S/C15H12N2OS/c18-7-3-4-12-8-14(19-11-12)10-17-15-6-2-1-5-13(15)9-16-17/h1-2,5-6,8-9,11,18H,7,10H2
InChIKeyJDYYRROTZIRKNA-UHFFFAOYSA-N
XLogP2.49
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol (CID 62141709) is 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(Cn2ncc3ccccc32)c1.
What is the InChIKey of 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is JDYYRROTZIRKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-7-3-4-12-8-14(19-11-12)10-17-15-6-2-1-5-13(15)9-16-17/h1-2,5-6,8-9,11,18H,7,10H2.
What are the key properties of 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 268.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62141709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).