1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine

C9H15F2N5 — CID 102797426

IUPAC1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
SMILESCC1CN(c2n[nH]c(C(F)F)n2)CC(C)N1
InChIInChI=1S/C9H15F2N5/c1-5-3-16(4-6(2)12-5)9-13-8(7(10)11)14-15-9/h5-7,12H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyRJNVKBFLNHPBCO-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.93
Rot. Bonds2

About 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine

1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine (PubChem CID 102797426) has the molecular formula C9H15F2N5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
PubChem CID102797426
Molecular FormulaC9H15F2N5
Molecular Weight231.25 g/mol
Exact Mass231.13
IUPAC Name1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
SMILESCC1CN(c2n[nH]c(C(F)F)n2)CC(C)N1
InChIInChI=1S/C9H15F2N5/c1-5-3-16(4-6(2)12-5)9-13-8(7(10)11)14-15-9/h5-7,12H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyRJNVKBFLNHPBCO-UHFFFAOYSA-N
XLogP0.93
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
The IUPAC name of 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine (CID 102797426) is 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine.
What is the SMILES notation for 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
The canonical SMILES for 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine is CC1CN(c2n[nH]c(C(F)F)n2)CC(C)N1.
What is the InChIKey of 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
The InChIKey is RJNVKBFLNHPBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N5/c1-5-3-16(4-6(2)12-5)9-13-8(7(10)11)14-15-9/h5-7,12H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine has a molecular weight of 231.25 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine is sourced from PubChem (CID 102797426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).