[1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol

C14H21N3OS — CID 82206010

IUPAC[1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCCCCCCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C14H21N3OS/c1-2-3-4-5-8-17-14(13(11-18)15-16-17)10-12-7-6-9-19-12/h6-7,9,18H,2-5,8,10-11H2,1H3
InChIKeyONMKTKCVIVJGLA-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.00
Rot. Bonds8

About [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol

[1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (PubChem CID 82206010) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
PubChem CID82206010
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name[1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCCCCCCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C14H21N3OS/c1-2-3-4-5-8-17-14(13(11-18)15-16-17)10-12-7-6-9-19-12/h6-7,9,18H,2-5,8,10-11H2,1H3
InChIKeyONMKTKCVIVJGLA-UHFFFAOYSA-N
XLogP3.00
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The IUPAC name of [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (CID 82206010) is [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The canonical SMILES for [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is CCCCCCn1nnc(CO)c1Cc1cccs1.
What is the InChIKey of [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The InChIKey is ONMKTKCVIVJGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-2-3-4-5-8-17-14(13(11-18)15-16-17)10-12-7-6-9-19-12/h6-7,9,18H,2-5,8,10-11H2,1H3.
What are the key properties of [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
[1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol has a molecular weight of 279.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 82206010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).