5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

C13H13Cl2N7 — CID 78319021

IUPAC5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCn1cc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cn1
InChIInChI=1S/C13H13Cl2N7/c1-22-7-8(6-17-22)5-16-12-19-13(21-20-12)18-11-3-9(14)2-10(15)4-11/h2-4,6-7H,5H2,1H3,(H3,16,18,19,20,21)
InChIKeyPMHZOUUZLAHLHH-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.20
Rot. Bonds5

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

5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 78319021) has the molecular formula C13H13Cl2N7 and a molecular weight of 338.20 g/mol. Its IUPAC name is 5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID78319021
Molecular FormulaC13H13Cl2N7
Molecular Weight338.20 g/mol
Exact Mass337.06
IUPAC Name5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCn1cc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cn1
InChIInChI=1S/C13H13Cl2N7/c1-22-7-8(6-17-22)5-16-12-19-13(21-20-12)18-11-3-9(14)2-10(15)4-11/h2-4,6-7H,5H2,1H3,(H3,16,18,19,20,21)
InChIKeyPMHZOUUZLAHLHH-UHFFFAOYSA-N
XLogP3.20
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 78319021) is 5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is Cn1cc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cn1.
What is the InChIKey of 5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is PMHZOUUZLAHLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N7/c1-22-7-8(6-17-22)5-16-12-19-13(21-20-12)18-11-3-9(14)2-10(15)4-11/h2-4,6-7H,5H2,1H3,(H3,16,18,19,20,21).
What are the key properties of 5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 338.20 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-dichlorophenyl)-3-N-[(1-methylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 78319021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).