1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine

C17H21N7 — CID 136573945

IUPAC1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine
SMILESCn1ccnc1-c1nnc(N2CCN(c3ccccc3)CC2)n1C
InChIInChI=1S/C17H21N7/c1-21-9-8-18-15(21)16-19-20-17(22(16)2)24-12-10-23(11-13-24)14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3
InChIKeyROOCHRSTUDZBSS-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.54
Rot. Bonds3

About 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine

1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine (PubChem CID 136573945) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine
PubChem CID136573945
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine
SMILESCn1ccnc1-c1nnc(N2CCN(c3ccccc3)CC2)n1C
InChIInChI=1S/C17H21N7/c1-21-9-8-18-15(21)16-19-20-17(22(16)2)24-12-10-23(11-13-24)14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3
InChIKeyROOCHRSTUDZBSS-UHFFFAOYSA-N
XLogP1.54
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine?
The IUPAC name of 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine (CID 136573945) is 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine.
What is the SMILES notation for 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine?
The canonical SMILES for 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine is Cn1ccnc1-c1nnc(N2CCN(c3ccccc3)CC2)n1C.
What is the InChIKey of 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine?
The InChIKey is ROOCHRSTUDZBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c1-21-9-8-18-15(21)16-19-20-17(22(16)2)24-12-10-23(11-13-24)14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3.
What are the key properties of 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine?
1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine has a molecular weight of 323.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine is sourced from PubChem (CID 136573945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).