4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one

C11H16F3N5O — CID 86286750

IUPAC4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)2-1-10(20)19-5-3-18(4-6-19)7-9-15-8-16-17-9/h8H,1-7H2,(H,15,16,17)
InChIKeyZKTBVCQHPOPINL-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.79
Rot. Bonds4

About 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one (PubChem CID 86286750) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one
PubChem CID86286750
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)2-1-10(20)19-5-3-18(4-6-19)7-9-15-8-16-17-9/h8H,1-7H2,(H,15,16,17)
InChIKeyZKTBVCQHPOPINL-UHFFFAOYSA-N
XLogP0.79
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one (CID 86286750) is 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCN(Cc2ncn[nH]2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one?
The InChIKey is ZKTBVCQHPOPINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c12-11(13,14)2-1-10(20)19-5-3-18(4-6-19)7-9-15-8-16-17-9/h8H,1-7H2,(H,15,16,17).
What are the key properties of 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one has a molecular weight of 291.28 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 86286750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).