1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C16H16ClN5O2 — CID 56595556

IUPAC1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3ccccc3Cl)n2)cc1OC
InChIInChI=1S/C16H16ClN5O2/c1-23-13-8-7-10(9-14(13)24-2)19-16-20-15(18)22(21-16)12-6-4-3-5-11(12)17/h3-9H,1-2H3,(H3,18,19,20,21)
InChIKeyRXCGURKRNJNTEK-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.26
Rot. Bonds5

About 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 56595556) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID56595556
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3ccccc3Cl)n2)cc1OC
InChIInChI=1S/C16H16ClN5O2/c1-23-13-8-7-10(9-14(13)24-2)19-16-20-15(18)22(21-16)12-6-4-3-5-11(12)17/h3-9H,1-2H3,(H3,18,19,20,21)
InChIKeyRXCGURKRNJNTEK-UHFFFAOYSA-N
XLogP3.26
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 56595556) is 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1ccc(Nc2nc(N)n(-c3ccccc3Cl)n2)cc1OC.
What is the InChIKey of 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is RXCGURKRNJNTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-23-13-8-7-10(9-14(13)24-2)19-16-20-15(18)22(21-16)12-6-4-3-5-11(12)17/h3-9H,1-2H3,(H3,18,19,20,21).
What are the key properties of 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 345.79 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56595556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).