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

C13H19N3OS — CID 82205714

IUPAC[1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCCCCCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C13H19N3OS/c1-2-3-4-7-16-13(12(10-17)14-15-16)9-11-6-5-8-18-11/h5-6,8,17H,2-4,7,9-10H2,1H3
InChIKeyDSEGKRCQFZRIGT-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.61
Rot. Bonds7

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

[1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (PubChem CID 82205714) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is [1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
PubChem CID82205714
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name[1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCCCCCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C13H19N3OS/c1-2-3-4-7-16-13(12(10-17)14-15-16)9-11-6-5-8-18-11/h5-6,8,17H,2-4,7,9-10H2,1H3
InChIKeyDSEGKRCQFZRIGT-UHFFFAOYSA-N
XLogP2.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.61
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-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The IUPAC name of [1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (CID 82205714) is [1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The canonical SMILES for [1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is CCCCCn1nnc(CO)c1Cc1cccs1.
What is the InChIKey of [1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The InChIKey is DSEGKRCQFZRIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-2-3-4-7-16-13(12(10-17)14-15-16)9-11-6-5-8-18-11/h5-6,8,17H,2-4,7,9-10H2,1H3.
What are the key properties of [1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
[1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol has a molecular weight of 265.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-pentyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 82205714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).