1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane

C13H15Cl2N5 — CID 102796950

IUPAC1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESClc1cc(Cl)cc(-c2nc(N3CCCNCC3)n[nH]2)c1
InChIInChI=1S/C13H15Cl2N5/c14-10-6-9(7-11(15)8-10)12-17-13(19-18-12)20-4-1-2-16-3-5-20/h6-8,16H,1-5H2,(H,17,18,19)
InChIKeyAILJZFMAYDTZFQ-UHFFFAOYSA-N
MW312.20 g/mol
LogP2.58
Rot. Bonds2

About 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane

1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (PubChem CID 102796950) has the molecular formula C13H15Cl2N5 and a molecular weight of 312.20 g/mol. Its IUPAC name is 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
PubChem CID102796950
Molecular FormulaC13H15Cl2N5
Molecular Weight312.20 g/mol
Exact Mass311.07
IUPAC Name1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESClc1cc(Cl)cc(-c2nc(N3CCCNCC3)n[nH]2)c1
InChIInChI=1S/C13H15Cl2N5/c14-10-6-9(7-11(15)8-10)12-17-13(19-18-12)20-4-1-2-16-3-5-20/h6-8,16H,1-5H2,(H,17,18,19)
InChIKeyAILJZFMAYDTZFQ-UHFFFAOYSA-N
XLogP2.58
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (CID 102796950) is 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is Clc1cc(Cl)cc(-c2nc(N3CCCNCC3)n[nH]2)c1.
What is the InChIKey of 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The InChIKey is AILJZFMAYDTZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N5/c14-10-6-9(7-11(15)8-10)12-17-13(19-18-12)20-4-1-2-16-3-5-20/h6-8,16H,1-5H2,(H,17,18,19).
What are the key properties of 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane has a molecular weight of 312.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is sourced from PubChem (CID 102796950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).