3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C16H16ClN5O — CID 118297761

IUPAC3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1ccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc1
InChIInChI=1S/C16H16ClN5O/c1-10-5-7-11(8-6-10)23-14-4-2-3-13(17)12(14)9-19-16-20-15(18)21-22-16/h2-8H,9H2,1H3,(H4,18,19,20,21,22)
InChIKeyFPQZFNAHNRYAGO-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.75
Rot. Bonds5

About 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297761) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297761
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1ccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc1
InChIInChI=1S/C16H16ClN5O/c1-10-5-7-11(8-6-10)23-14-4-2-3-13(17)12(14)9-19-16-20-15(18)21-22-16/h2-8H,9H2,1H3,(H4,18,19,20,21,22)
InChIKeyFPQZFNAHNRYAGO-UHFFFAOYSA-N
XLogP3.75
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297761) is 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Cc1ccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc1.
What is the InChIKey of 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is FPQZFNAHNRYAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-10-5-7-11(8-6-10)23-14-4-2-3-13(17)12(14)9-19-16-20-15(18)21-22-16/h2-8H,9H2,1H3,(H4,18,19,20,21,22).
What are the key properties of 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 329.79 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).