3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol

C15H12N4O2S — CID 127043016

IUPAC3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCOc1ccc(-c2nn[nH]n2)cc1-c1ccc(C#CCO)s1
InChIInChI=1S/C15H12N4O2S/c1-21-13-6-4-10(15-16-18-19-17-15)9-12(13)14-7-5-11(22-14)3-2-8-20/h4-7,9,20H,8H2,1H3,(H,16,17,18,19)
InChIKeyKYVNRMJXXOBCEV-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.95
Rot. Bonds3

About 3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 127043016) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID127043016
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCOc1ccc(-c2nn[nH]n2)cc1-c1ccc(C#CCO)s1
InChIInChI=1S/C15H12N4O2S/c1-21-13-6-4-10(15-16-18-19-17-15)9-12(13)14-7-5-11(22-14)3-2-8-20/h4-7,9,20H,8H2,1H3,(H,16,17,18,19)
InChIKeyKYVNRMJXXOBCEV-UHFFFAOYSA-N
XLogP1.95
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol (CID 127043016) is 3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol is COc1ccc(-c2nn[nH]n2)cc1-c1ccc(C#CCO)s1.
What is the InChIKey of 3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is KYVNRMJXXOBCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-21-13-6-4-10(15-16-18-19-17-15)9-12(13)14-7-5-11(22-14)3-2-8-20/h4-7,9,20H,8H2,1H3,(H,16,17,18,19).
What are the key properties of 3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 312.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 127043016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).