[5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol

C8H8N6OS — CID 134854972

IUPAC[5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol
SMILES[N-]=[N+]=NCc1n[nH]nc1C(O)c1cccs1
InChIInChI=1S/C8H8N6OS/c9-13-10-4-5-7(12-14-11-5)8(15)6-2-1-3-16-6/h1-3,8,15H,4H2,(H,11,12,14)
InChIKeyJGWICVVBQLHLQX-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.76
Rot. Bonds4

About [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol

[5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol (PubChem CID 134854972) has the molecular formula C8H8N6OS and a molecular weight of 236.26 g/mol. Its IUPAC name is [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol.

Molecular Properties

Compound Name[5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol
PubChem CID134854972
Molecular FormulaC8H8N6OS
Molecular Weight236.26 g/mol
Exact Mass236.05
IUPAC Name[5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol
SMILES[N-]=[N+]=NCc1n[nH]nc1C(O)c1cccs1
InChIInChI=1S/C8H8N6OS/c9-13-10-4-5-7(12-14-11-5)8(15)6-2-1-3-16-6/h1-3,8,15H,4H2,(H,11,12,14)
InChIKeyJGWICVVBQLHLQX-UHFFFAOYSA-N
XLogP1.76
TPSA110.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3-methylthiophen-2-yl)-(2H-triazol-4-yl)methanol
CID 80494600
(5-methylthiophen-2-yl)-(2H-triazol-4-yl)methanol
CID 80494698
2-thiophen-2-yl-1-(2H-triazol-4-yl)ethanol
CID 80494847
thiophen-2-yl(2H-triazol-4-yl)methanol
CID 80494902
(2-Phenyltriazol-4-yl)-thiophen-2-ylmethanol
CID 105079990
(2-Methyltriazol-4-yl)-thiophen-2-ylmethanol
CID 130521676

Frequently Asked Questions

What is the IUPAC name of [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol?
The IUPAC name of [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol (CID 134854972) is [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol.
What is the SMILES notation for [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol?
The canonical SMILES for [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol is [N-]=[N+]=NCc1n[nH]nc1C(O)c1cccs1.
What is the InChIKey of [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol?
The InChIKey is JGWICVVBQLHLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6OS/c9-13-10-4-5-7(12-14-11-5)8(15)6-2-1-3-16-6/h1-3,8,15H,4H2,(H,11,12,14).
What are the key properties of [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol?
[5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol has a molecular weight of 236.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azidomethyl)-2H-triazol-4-yl]-thiophen-2-ylmethanol is sourced from PubChem (CID 134854972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).