3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline

C15H20N4O — CID 62386703

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline
SMILESCc1nc(-c2cccc(NCC3CCOCC3)c2)n[nH]1
InChIInChI=1S/C15H20N4O/c1-11-17-15(19-18-11)13-3-2-4-14(9-13)16-10-12-5-7-20-8-6-12/h2-4,9,12,16H,5-8,10H2,1H3,(H,17,18,19)
InChIKeyKWKIGIYYDMIRFR-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.62
Rot. Bonds4

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline

3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline (PubChem CID 62386703) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline
PubChem CID62386703
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline
SMILESCc1nc(-c2cccc(NCC3CCOCC3)c2)n[nH]1
InChIInChI=1S/C15H20N4O/c1-11-17-15(19-18-11)13-3-2-4-14(9-13)16-10-12-5-7-20-8-6-12/h2-4,9,12,16H,5-8,10H2,1H3,(H,17,18,19)
InChIKeyKWKIGIYYDMIRFR-UHFFFAOYSA-N
XLogP2.62
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline (CID 62386703) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline is Cc1nc(-c2cccc(NCC3CCOCC3)c2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline?
The InChIKey is KWKIGIYYDMIRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-11-17-15(19-18-11)13-3-2-4-14(9-13)16-10-12-5-7-20-8-6-12/h2-4,9,12,16H,5-8,10H2,1H3,(H,17,18,19).
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline?
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline has a molecular weight of 272.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62386703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).