3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile

C14H16N6 — CID 102797737

IUPAC3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
SMILESC[C@@H]1CN(c2n[nH]c(-c3cccc(C#N)c3)n2)CCN1
InChIInChI=1S/C14H16N6/c1-10-9-20(6-5-16-10)14-17-13(18-19-14)12-4-2-3-11(7-12)8-15/h2-4,7,10,16H,5-6,9H2,1H3,(H,17,18,19)/t10-/m1/s1
InChIKeyQYZYBNDTDAINPO-SNVBAGLBSA-N
MW268.32 g/mol
LogP1.14
Rot. Bonds2

About 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile

3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile (PubChem CID 102797737) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
PubChem CID102797737
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
SMILESC[C@@H]1CN(c2n[nH]c(-c3cccc(C#N)c3)n2)CCN1
InChIInChI=1S/C14H16N6/c1-10-9-20(6-5-16-10)14-17-13(18-19-14)12-4-2-3-11(7-12)8-15/h2-4,7,10,16H,5-6,9H2,1H3,(H,17,18,19)/t10-/m1/s1
InChIKeyQYZYBNDTDAINPO-SNVBAGLBSA-N
XLogP1.14
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102800422
1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798340
1-[5-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798298
(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797838
(3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797847
(3S)-1-[5-(4-bromo-3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798088
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
3-methyl-1-[5-(6-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798380
(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798174
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile (CID 102797737) is 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile is C[C@@H]1CN(c2n[nH]c(-c3cccc(C#N)c3)n2)CCN1.
What is the InChIKey of 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile?
The InChIKey is QYZYBNDTDAINPO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N6/c1-10-9-20(6-5-16-10)14-17-13(18-19-14)12-4-2-3-11(7-12)8-15/h2-4,7,10,16H,5-6,9H2,1H3,(H,17,18,19)/t10-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile?
3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile has a molecular weight of 268.32 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile is sourced from PubChem (CID 102797737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).