1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine

C19H29N5 — CID 131944510

IUPAC1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine
SMILESCC(CCc1ncnn1CCc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C19H29N5/c1-17(23-14-12-22(2)13-15-23)8-9-19-20-16-21-24(19)11-10-18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3
InChIKeyLMTBKEJFIQMUKD-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.09
Rot. Bonds7

About 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine

1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine (PubChem CID 131944510) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine
PubChem CID131944510
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine
SMILESCC(CCc1ncnn1CCc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C19H29N5/c1-17(23-14-12-22(2)13-15-23)8-9-19-20-16-21-24(19)11-10-18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3
InChIKeyLMTBKEJFIQMUKD-UHFFFAOYSA-N
XLogP2.09
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine?
The IUPAC name of 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine (CID 131944510) is 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine?
The canonical SMILES for 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine is CC(CCc1ncnn1CCc1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine?
The InChIKey is LMTBKEJFIQMUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c1-17(23-14-12-22(2)13-15-23)8-9-19-20-16-21-24(19)11-10-18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3.
What are the key properties of 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine?
1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine has a molecular weight of 327.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl]piperazine is sourced from PubChem (CID 131944510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).