1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C20H24FN7 — CID 72846177

IUPAC1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN7/c1-26-19(13-28-15-22-14-23-28)24-25-20(26)17-8-11-27(12-9-17)10-2-3-16-4-6-18(21)7-5-16/h2-7,14-15,17H,8-13H2,1H3/b3-2+
InChIKeyLAEKOBVQRIHXJW-NSCUHMNNSA-N
MW381.46 g/mol
LogP2.49
Rot. Bonds6

About 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 72846177) has the molecular formula C20H24FN7 and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID72846177
Molecular FormulaC20H24FN7
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Name1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN7/c1-26-19(13-28-15-22-14-23-28)24-25-20(26)17-8-11-27(12-9-17)10-2-3-16-4-6-18(21)7-5-16/h2-7,14-15,17H,8-13H2,1H3/b3-2+
InChIKeyLAEKOBVQRIHXJW-NSCUHMNNSA-N
XLogP2.49
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 72846177) is 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(Cn2cncn2)nnc1C1CCN(C/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is LAEKOBVQRIHXJW-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H24FN7/c1-26-19(13-28-15-22-14-23-28)24-25-20(26)17-8-11-27(12-9-17)10-2-3-16-4-6-18(21)7-5-16/h2-7,14-15,17H,8-13H2,1H3/b3-2+.
What are the key properties of 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 381.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72846177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).