1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine

C18H22F3N5 — CID 72909710

IUPAC1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(-c3nc(C4CC4)nn3CC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N5/c1-24-8-10-25(11-9-24)15-6-4-14(5-7-15)17-22-16(13-2-3-13)23-26(17)12-18(19,20)21/h4-7,13H,2-3,8-12H2,1H3
InChIKeyAVTDQXDSXDQSHF-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.14
Rot. Bonds4

About 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine

1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine (PubChem CID 72909710) has the molecular formula C18H22F3N5 and a molecular weight of 365.40 g/mol. Its IUPAC name is 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine
PubChem CID72909710
Molecular FormulaC18H22F3N5
Molecular Weight365.40 g/mol
Exact Mass365.18
IUPAC Name1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(-c3nc(C4CC4)nn3CC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N5/c1-24-8-10-25(11-9-24)15-6-4-14(5-7-15)17-22-16(13-2-3-13)23-26(17)12-18(19,20)21/h4-7,13H,2-3,8-12H2,1H3
InChIKeyAVTDQXDSXDQSHF-UHFFFAOYSA-N
XLogP3.14
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine (CID 72909710) is 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine is CN1CCN(c2ccc(-c3nc(C4CC4)nn3CC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine?
The InChIKey is AVTDQXDSXDQSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5/c1-24-8-10-25(11-9-24)15-6-4-14(5-7-15)17-22-16(13-2-3-13)23-26(17)12-18(19,20)21/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine?
1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine has a molecular weight of 365.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 72909710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).