1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine

C25H32ClFN6O2S — CID 160653037

IUPAC1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(C(C)(C)C)CC4)c3)nn2)c1Cl
InChIInChI=1S/C25H32ClFN6O2S/c1-5-12-36(34,35)17-18-6-7-21(27)24(23(18)26)33-16-22(29-30-33)19-13-20(15-28-14-19)31-8-10-32(11-9-31)25(2,3)4/h6-7,13-16H,5,8-12,17H2,1-4H3
InChIKeyRKRBQAWMPHIXDX-UHFFFAOYSA-N
MW535.09 g/mol
LogP4.37
Rot. Bonds7

About 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine

1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine (PubChem CID 160653037) has the molecular formula C25H32ClFN6O2S and a molecular weight of 535.09 g/mol. Its IUPAC name is 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine
PubChem CID160653037
Molecular FormulaC25H32ClFN6O2S
Molecular Weight535.09 g/mol
Exact Mass534.20
IUPAC Name1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(C(C)(C)C)CC4)c3)nn2)c1Cl
InChIInChI=1S/C25H32ClFN6O2S/c1-5-12-36(34,35)17-18-6-7-21(27)24(23(18)26)33-16-22(29-30-33)19-13-20(15-28-14-19)31-8-10-32(11-9-31)25(2,3)4/h6-7,13-16H,5,8-12,17H2,1-4H3
InChIKeyRKRBQAWMPHIXDX-UHFFFAOYSA-N
XLogP4.37
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine
CID 147816842
4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine
CID 157126687
2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile
CID 140602741
N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
CID 57404620
2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide
CID 161224131
1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole
CID 160985520
1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine
CID 157467673
N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide
CID 57404787
N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
CID 57406677
3-(aziridin-1-yl)-5-(1-ethyltriazol-4-yl)pyridine
CID 176815593
5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide
CID 53464284
3-(1-ethyltriazol-4-yl)-5-piperidin-1-ylpyridine
CID 176815874

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine (CID 160653037) is 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(C(C)(C)C)CC4)c3)nn2)c1Cl.
What is the InChIKey of 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine?
The InChIKey is RKRBQAWMPHIXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN6O2S/c1-5-12-36(34,35)17-18-6-7-21(27)24(23(18)26)33-16-22(29-30-33)19-13-20(15-28-14-19)31-8-10-32(11-9-31)25(2,3)4/h6-7,13-16H,5,8-12,17H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine?
1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine has a molecular weight of 535.09 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine is sourced from PubChem (CID 160653037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).