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

C16H16N4O — CID 10378921

IUPACN-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(Nc2n[nH]c(COc3ccccc3)n2)cc1
InChIInChI=1S/C16H16N4O/c1-12-7-9-13(10-8-12)17-16-18-15(19-20-16)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeySFRMIFDITSJTKH-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.44
Rot. Bonds5

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

N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 10378921) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine
PubChem CID10378921
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC NameN-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(Nc2n[nH]c(COc3ccccc3)n2)cc1
InChIInChI=1S/C16H16N4O/c1-12-7-9-13(10-8-12)17-16-18-15(19-20-16)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeySFRMIFDITSJTKH-UHFFFAOYSA-N
XLogP3.44
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine (CID 10378921) is N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine is Cc1ccc(Nc2n[nH]c(COc3ccccc3)n2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is SFRMIFDITSJTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-7-9-13(10-8-12)17-16-18-15(19-20-16)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,17,18,19,20).
What are the key properties of N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine?
N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 280.33 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 10378921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).