4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine

C22H21F2N7 — CID 66693062

IUPAC4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine
SMILESFc1ccc(-c2ncn(-c3nc(N4CCC(Cc5ccccc5)CC4)n[nH]3)n2)c(F)c1
InChIInChI=1S/C22H21F2N7/c23-17-6-7-18(19(24)13-17)20-25-14-31(29-20)22-26-21(27-28-22)30-10-8-16(9-11-30)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,26,27,28)
InChIKeyKVAWJYHATIRDJH-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.79
Rot. Bonds5

About 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine

4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine (PubChem CID 66693062) has the molecular formula C22H21F2N7 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine
PubChem CID66693062
Molecular FormulaC22H21F2N7
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine
SMILESFc1ccc(-c2ncn(-c3nc(N4CCC(Cc5ccccc5)CC4)n[nH]3)n2)c(F)c1
InChIInChI=1S/C22H21F2N7/c23-17-6-7-18(19(24)13-17)20-25-14-31(29-20)22-26-21(27-28-22)30-10-8-16(9-11-30)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,26,27,28)
InChIKeyKVAWJYHATIRDJH-UHFFFAOYSA-N
XLogP3.79
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine (CID 66693062) is 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine is Fc1ccc(-c2ncn(-c3nc(N4CCC(Cc5ccccc5)CC4)n[nH]3)n2)c(F)c1.
What is the InChIKey of 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine?
The InChIKey is KVAWJYHATIRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7/c23-17-6-7-18(19(24)13-17)20-25-14-31(29-20)22-26-21(27-28-22)30-10-8-16(9-11-30)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,26,27,28).
What are the key properties of 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine?
4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine has a molecular weight of 421.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 66693062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).