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

C14H18N4O — CID 167821086

IUPACN-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccccc1Nc1n[nH]c(C2CCCCO2)n1
InChIInChI=1S/C14H18N4O/c1-10-6-2-3-7-11(10)15-14-16-13(17-18-14)12-8-4-5-9-19-12/h2-3,6-7,12H,4-5,8-9H2,1H3,(H2,15,16,17,18)
InChIKeyCLQHRSQHZBUENT-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.10
Rot. Bonds3

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

N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 167821086) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine
PubChem CID167821086
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccccc1Nc1n[nH]c(C2CCCCO2)n1
InChIInChI=1S/C14H18N4O/c1-10-6-2-3-7-11(10)15-14-16-13(17-18-14)12-8-4-5-9-19-12/h2-3,6-7,12H,4-5,8-9H2,1H3,(H2,15,16,17,18)
InChIKeyCLQHRSQHZBUENT-UHFFFAOYSA-N
XLogP3.10
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine (CID 167821086) is N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine is Cc1ccccc1Nc1n[nH]c(C2CCCCO2)n1.
What is the InChIKey of N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is CLQHRSQHZBUENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10-6-2-3-7-11(10)15-14-16-13(17-18-14)12-8-4-5-9-19-12/h2-3,6-7,12H,4-5,8-9H2,1H3,(H2,15,16,17,18).
What are the key properties of N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine?
N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 258.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-(oxan-2-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167821086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).