5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol

C17H21N5O — CID 72868859

IUPAC5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol
SMILESCc1cc(-n2cccn2)ccc1-c1cn(CCCCCO)nn1
InChIInChI=1S/C17H21N5O/c1-14-12-15(22-10-5-8-18-22)6-7-16(14)17-13-21(20-19-17)9-3-2-4-11-23/h5-8,10,12-13,23H,2-4,9,11H2,1H3
InChIKeyVNDVVCBOGYMMPZ-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.60
Rot. Bonds7

About 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol

5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol (PubChem CID 72868859) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol
PubChem CID72868859
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol
SMILESCc1cc(-n2cccn2)ccc1-c1cn(CCCCCO)nn1
InChIInChI=1S/C17H21N5O/c1-14-12-15(22-10-5-8-18-22)6-7-16(14)17-13-21(20-19-17)9-3-2-4-11-23/h5-8,10,12-13,23H,2-4,9,11H2,1H3
InChIKeyVNDVVCBOGYMMPZ-UHFFFAOYSA-N
XLogP2.60
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol?
The IUPAC name of 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol (CID 72868859) is 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol.
What is the SMILES notation for 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol?
The canonical SMILES for 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol is Cc1cc(-n2cccn2)ccc1-c1cn(CCCCCO)nn1.
What is the InChIKey of 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol?
The InChIKey is VNDVVCBOGYMMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-14-12-15(22-10-5-8-18-22)6-7-16(14)17-13-21(20-19-17)9-3-2-4-11-23/h5-8,10,12-13,23H,2-4,9,11H2,1H3.
What are the key properties of 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol?
5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol has a molecular weight of 311.39 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methyl-4-pyrazol-1-ylphenyl)triazol-1-yl]pentan-1-ol is sourced from PubChem (CID 72868859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).