N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine

C16H16N4O — CID 755964

IUPACN-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine
SMILESc1ccc(COc2cccc(CNn3cnnc3)c2)cc1
InChIInChI=1S/C16H16N4O/c1-2-5-14(6-3-1)11-21-16-8-4-7-15(9-16)10-19-20-12-17-18-13-20/h1-9,12-13,19H,10-11H2
InChIKeyRZVUSBDDLQGJAG-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.60
Rot. Bonds6

About N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine

N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine (PubChem CID 755964) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine
PubChem CID755964
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC NameN-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine
SMILESc1ccc(COc2cccc(CNn3cnnc3)c2)cc1
InChIInChI=1S/C16H16N4O/c1-2-5-14(6-3-1)11-21-16-8-4-7-15(9-16)10-19-20-12-17-18-13-20/h1-9,12-13,19H,10-11H2
InChIKeyRZVUSBDDLQGJAG-UHFFFAOYSA-N
XLogP2.60
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine (CID 755964) is N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine is c1ccc(COc2cccc(CNn3cnnc3)c2)cc1.
What is the InChIKey of N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is RZVUSBDDLQGJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-5-14(6-3-1)11-21-16-8-4-7-15(9-16)10-19-20-12-17-18-13-20/h1-9,12-13,19H,10-11H2.
What are the key properties of N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine?
N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 280.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 755964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).