1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C11H19F2N5O — CID 103207019

IUPAC1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(CCOCC(F)F)n2)CCN1
InChIInChI=1S/C11H19F2N5O/c1-8-6-18(4-3-14-8)11-15-10(16-17-11)2-5-19-7-9(12)13/h8-9,14H,2-7H2,1H3,(H,15,16,17)
InChIKeyWZECQBNUTGEHOO-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.43
Rot. Bonds6

About 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 103207019) has the molecular formula C11H19F2N5O and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID103207019
Molecular FormulaC11H19F2N5O
Molecular Weight275.30 g/mol
Exact Mass275.16
IUPAC Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(CCOCC(F)F)n2)CCN1
InChIInChI=1S/C11H19F2N5O/c1-8-6-18(4-3-14-8)11-15-10(16-17-11)2-5-19-7-9(12)13/h8-9,14H,2-7H2,1H3,(H,15,16,17)
InChIKeyWZECQBNUTGEHOO-UHFFFAOYSA-N
XLogP0.43
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797735
3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798424
(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797944
(3R)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797599
(3R)-3-methyl-1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797603
1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798194
(3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797846
(3R)-3-methyl-1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797580
1-[5-(1-cyclopropylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798474
(3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797756
2-methyl-2-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]propan-1-ol
CID 102797520
(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797858

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 103207019) is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is CC1CN(c2n[nH]c(CCOCC(F)F)n2)CCN1.
What is the InChIKey of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is WZECQBNUTGEHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N5O/c1-8-6-18(4-3-14-8)11-15-10(16-17-11)2-5-19-7-9(12)13/h8-9,14H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 275.30 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 103207019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).