N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine

C14H18N4O — CID 71544095

IUPACN-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
SMILESc1ccc(CNc2n[nH]c(C3CCOCC3)n2)cc1
InChIInChI=1S/C14H18N4O/c1-2-4-11(5-3-1)10-15-14-16-13(17-18-14)12-6-8-19-9-7-12/h1-5,12H,6-10H2,(H2,15,16,17,18)
InChIKeyAAIMENAAEKBJMO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.31
Rot. Bonds4

About N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine

N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 71544095) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID71544095
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
SMILESc1ccc(CNc2n[nH]c(C3CCOCC3)n2)cc1
InChIInChI=1S/C14H18N4O/c1-2-4-11(5-3-1)10-15-14-16-13(17-18-14)12-6-8-19-9-7-12/h1-5,12H,6-10H2,(H2,15,16,17,18)
InChIKeyAAIMENAAEKBJMO-UHFFFAOYSA-N
XLogP2.31
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine (CID 71544095) is N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine is c1ccc(CNc2n[nH]c(C3CCOCC3)n2)cc1.
What is the InChIKey of N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is AAIMENAAEKBJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-2-4-11(5-3-1)10-15-14-16-13(17-18-14)12-6-8-19-9-7-12/h1-5,12H,6-10H2,(H2,15,16,17,18).
What are the key properties of N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 258.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 71544095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).