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

C9H9Cl2N5 — CID 72714516

IUPAC3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(c1cc(Cl)cc(Cl)c1)c1n[nH]c(N)n1
InChIInChI=1S/C9H9Cl2N5/c1-16(9-13-8(12)14-15-9)7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H3,12,13,14,15)
InChIKeyPMJONGNBLSJFNQ-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.46
Rot. Bonds2

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

3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 72714516) has the molecular formula C9H9Cl2N5 and a molecular weight of 258.11 g/mol. Its IUPAC name is 3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID72714516
Molecular FormulaC9H9Cl2N5
Molecular Weight258.11 g/mol
Exact Mass257.02
IUPAC Name3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(c1cc(Cl)cc(Cl)c1)c1n[nH]c(N)n1
InChIInChI=1S/C9H9Cl2N5/c1-16(9-13-8(12)14-15-9)7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H3,12,13,14,15)
InChIKeyPMJONGNBLSJFNQ-UHFFFAOYSA-N
XLogP2.46
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 72714516) is 3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CN(c1cc(Cl)cc(Cl)c1)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is PMJONGNBLSJFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N5/c1-16(9-13-8(12)14-15-9)7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H3,12,13,14,15).
What are the key properties of 3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 258.11 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 72714516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).