3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

C13H16Cl2N6 — CID 14450380

IUPAC3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3c(Cl)cccc3Cl)CC2)n[nH]1
InChIInChI=1S/C13H16Cl2N6/c14-10-2-1-3-11(15)9(10)8-20-4-6-21(7-5-20)13-17-12(16)18-19-13/h1-3H,4-8H2,(H3,16,17,18,19)
InChIKeyDPIYHNLBCCEDGY-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.02
Rot. Bonds3

About 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 14450380) has the molecular formula C13H16Cl2N6 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID14450380
Molecular FormulaC13H16Cl2N6
Molecular Weight327.22 g/mol
Exact Mass326.08
IUPAC Name3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3c(Cl)cccc3Cl)CC2)n[nH]1
InChIInChI=1S/C13H16Cl2N6/c14-10-2-1-3-11(15)9(10)8-20-4-6-21(7-5-20)13-17-12(16)18-19-13/h1-3H,4-8H2,(H3,16,17,18,19)
InChIKeyDPIYHNLBCCEDGY-UHFFFAOYSA-N
XLogP2.02
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 14450380) is 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(Cc3c(Cl)cccc3Cl)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is DPIYHNLBCCEDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N6/c14-10-2-1-3-11(15)9(10)8-20-4-6-21(7-5-20)13-17-12(16)18-19-13/h1-3H,4-8H2,(H3,16,17,18,19).
What are the key properties of 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 327.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 14450380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).