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

C21H18ClN5O — CID 118297748

IUPAC3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C21H18ClN5O/c22-18-7-4-8-19(17(18)13-24-21-25-20(23)26-27-21)28-16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-12H,13H2,(H4,23,24,25,26,27)
InChIKeyVPASDXYXORYAHL-UHFFFAOYSA-N
MW391.86 g/mol
LogP5.11
Rot. Bonds6

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

3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297748) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297748
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C21H18ClN5O/c22-18-7-4-8-19(17(18)13-24-21-25-20(23)26-27-21)28-16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-12H,13H2,(H4,23,24,25,26,27)
InChIKeyVPASDXYXORYAHL-UHFFFAOYSA-N
XLogP5.11
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.11
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-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297748) is 3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Oc2ccc(-c3ccccc3)cc2)n[nH]1.
What is the InChIKey of 3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is VPASDXYXORYAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-18-7-4-8-19(17(18)13-24-21-25-20(23)26-27-21)28-16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-12H,13H2,(H4,23,24,25,26,27).
What are the key properties of 3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 391.86 g/mol, XLogP of 5.11, 6 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-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).