(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C14H17F2N5 — CID 102797547

IUPAC(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cc(-c2nc(N3CCN[C@H](C)C3)n[nH]2)c(F)cc1F
InChIInChI=1S/C14H17F2N5/c1-8-5-10(12(16)6-11(8)15)13-18-14(20-19-13)21-4-3-17-9(2)7-21/h5-6,9,17H,3-4,7H2,1-2H3,(H,18,19,20)/t9-/m1/s1
InChIKeyDMOWRGHIEYWKFE-SECBINFHSA-N
MW293.32 g/mol
LogP1.86
Rot. Bonds2

About (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797547) has the molecular formula C14H17F2N5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797547
Molecular FormulaC14H17F2N5
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cc(-c2nc(N3CCN[C@H](C)C3)n[nH]2)c(F)cc1F
InChIInChI=1S/C14H17F2N5/c1-8-5-10(12(16)6-11(8)15)13-18-14(20-19-13)21-4-3-17-9(2)7-21/h5-6,9,17H,3-4,7H2,1-2H3,(H,18,19,20)/t9-/m1/s1
InChIKeyDMOWRGHIEYWKFE-SECBINFHSA-N
XLogP1.86
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798018
(3R)-1-[5-(2-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797662
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
(3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798006
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798290
3-methyl-1-[5-(2-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798204
1-[5-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798298
(3S)-1-[5-(2-chloro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797983
1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107981789
(3S)-1-[5-(4-bromo-3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798088

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797547) is (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is Cc1cc(-c2nc(N3CCN[C@H](C)C3)n[nH]2)c(F)cc1F.
What is the InChIKey of (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is DMOWRGHIEYWKFE-SECBINFHSA-N. The full InChI is InChI=1S/C14H17F2N5/c1-8-5-10(12(16)6-11(8)15)13-18-14(20-19-13)21-4-3-17-9(2)7-21/h5-6,9,17H,3-4,7H2,1-2H3,(H,18,19,20)/t9-/m1/s1.
What are the key properties of (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 293.32 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).