[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C25H24FN5OS — CID 39229915

IUPAC[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C25H24FN5OS/c26-23-4-2-1-3-22(23)24-10-9-21(33-24)16-29-11-13-30(14-12-29)25(32)20-7-5-19(6-8-20)15-31-18-27-17-28-31/h1-10,17-18H,11-16H2
InChIKeyAIILVXLHLYDPNP-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.15
Rot. Bonds6

About [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 39229915) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID39229915
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C25H24FN5OS/c26-23-4-2-1-3-22(23)24-10-9-21(33-24)16-29-11-13-30(14-12-29)25(32)20-7-5-19(6-8-20)15-31-18-27-17-28-31/h1-10,17-18H,11-16H2
InChIKeyAIILVXLHLYDPNP-UHFFFAOYSA-N
XLogP4.15
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 39229915) is [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccc(Cn2cncn2)cc1)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1.
What is the InChIKey of [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is AIILVXLHLYDPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c26-23-4-2-1-3-22(23)24-10-9-21(33-24)16-29-11-13-30(14-12-29)25(32)20-7-5-19(6-8-20)15-31-18-27-17-28-31/h1-10,17-18H,11-16H2.
What are the key properties of [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 461.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 39229915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).