4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole

C15H19N3O — CID 142750539

IUPAC4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole
SMILESCc1ccc(-c2cn(CC3CCCCO3)nn2)cc1
InChIInChI=1S/C15H19N3O/c1-12-5-7-13(8-6-12)15-11-18(17-16-15)10-14-4-2-3-9-19-14/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyKAMBHPWOJHFRHR-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.82
Rot. Bonds3

About 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole

4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole (PubChem CID 142750539) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole
PubChem CID142750539
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole
SMILESCc1ccc(-c2cn(CC3CCCCO3)nn2)cc1
InChIInChI=1S/C15H19N3O/c1-12-5-7-13(8-6-12)15-11-18(17-16-15)10-14-4-2-3-9-19-14/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyKAMBHPWOJHFRHR-UHFFFAOYSA-N
XLogP2.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole?
The IUPAC name of 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole (CID 142750539) is 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole.
What is the SMILES notation for 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole?
The canonical SMILES for 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole is Cc1ccc(-c2cn(CC3CCCCO3)nn2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole?
The InChIKey is KAMBHPWOJHFRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-12-5-7-13(8-6-12)15-11-18(17-16-15)10-14-4-2-3-9-19-14/h5-8,11,14H,2-4,9-10H2,1H3.
What are the key properties of 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole?
4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole has a molecular weight of 257.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-(oxan-2-ylmethyl)triazole is sourced from PubChem (CID 142750539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).