3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine

C15H13Cl2N5 — CID 78318959

IUPAC3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESClc1cc(Cl)cc(Nc2nc(NCc3ccccc3)n[nH]2)c1
InChIInChI=1S/C15H13Cl2N5/c16-11-6-12(17)8-13(7-11)19-15-20-14(21-22-15)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,18,19,20,21,22)
InChIKeyPXGMXFAAALPZFN-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.47
Rot. Bonds5

About 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 78318959) has the molecular formula C15H13Cl2N5 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID78318959
Molecular FormulaC15H13Cl2N5
Molecular Weight334.21 g/mol
Exact Mass333.05
IUPAC Name3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESClc1cc(Cl)cc(Nc2nc(NCc3ccccc3)n[nH]2)c1
InChIInChI=1S/C15H13Cl2N5/c16-11-6-12(17)8-13(7-11)19-15-20-14(21-22-15)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,18,19,20,21,22)
InChIKeyPXGMXFAAALPZFN-UHFFFAOYSA-N
XLogP4.47
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine (CID 78318959) is 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine is Clc1cc(Cl)cc(Nc2nc(NCc3ccccc3)n[nH]2)c1.
What is the InChIKey of 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is PXGMXFAAALPZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5/c16-11-6-12(17)8-13(7-11)19-15-20-14(21-22-15)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,18,19,20,21,22).
What are the key properties of 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 334.21 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 78318959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).