1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C14H17ClFN5 — CID 102798395

IUPAC1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(Cc3c(F)cccc3Cl)n2)CCN1
InChIInChI=1S/C14H17ClFN5/c1-9-8-21(6-5-17-9)14-18-13(19-20-14)7-10-11(15)3-2-4-12(10)16/h2-4,9,17H,5-8H2,1H3,(H,18,19,20)
InChIKeyXMSVMFKKCTVQRB-UHFFFAOYSA-N
MW309.78 g/mol
LogP1.99
Rot. Bonds3

About 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102798395) has the molecular formula C14H17ClFN5 and a molecular weight of 309.78 g/mol. Its IUPAC name is 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102798395
Molecular FormulaC14H17ClFN5
Molecular Weight309.78 g/mol
Exact Mass309.12
IUPAC Name1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(Cc3c(F)cccc3Cl)n2)CCN1
InChIInChI=1S/C14H17ClFN5/c1-9-8-21(6-5-17-9)14-18-13(19-20-14)7-10-11(15)3-2-4-12(10)16/h2-4,9,17H,5-8H2,1H3,(H,18,19,20)
InChIKeyXMSVMFKKCTVQRB-UHFFFAOYSA-N
XLogP1.99
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792811
(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797858
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
(3R)-3-methyl-1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797603
3-methyl-1-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798267
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797945
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797818
(3R)-3-methyl-1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797580
(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)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102798395) is 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is CC1CN(c2n[nH]c(Cc3c(F)cccc3Cl)n2)CCN1.
What is the InChIKey of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is XMSVMFKKCTVQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN5/c1-9-8-21(6-5-17-9)14-18-13(19-20-14)7-10-11(15)3-2-4-12(10)16/h2-4,9,17H,5-8H2,1H3,(H,18,19,20).
What are the key properties of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 309.78 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102798395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).