N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine

C16H15ClN4O — CID 44615842

IUPACN-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESClc1cccc(COc2ccccc2CNc2ncn[nH]2)c1
InChIInChI=1S/C16H15ClN4O/c17-14-6-3-4-12(8-14)10-22-15-7-2-1-5-13(15)9-18-16-19-11-20-21-16/h1-8,11H,9-10H2,(H2,18,19,20,21)
InChIKeyBRQITPOUAGTGKT-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.65
Rot. Bonds6

About N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 44615842) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID44615842
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC NameN-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESClc1cccc(COc2ccccc2CNc2ncn[nH]2)c1
InChIInChI=1S/C16H15ClN4O/c17-14-6-3-4-12(8-14)10-22-15-7-2-1-5-13(15)9-18-16-19-11-20-21-16/h1-8,11H,9-10H2,(H2,18,19,20,21)
InChIKeyBRQITPOUAGTGKT-UHFFFAOYSA-N
XLogP3.65
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 44615842) is N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine is Clc1cccc(COc2ccccc2CNc2ncn[nH]2)c1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is BRQITPOUAGTGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-14-6-3-4-12(8-14)10-22-15-7-2-1-5-13(15)9-18-16-19-11-20-21-16/h1-8,11H,9-10H2,(H2,18,19,20,21).
What are the key properties of N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 314.78 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 44615842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).