1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine

C27H35F2N5O3S — CID 157467673

IUPAC1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cccc(N4CCN(CCOC(C)C)CC4)c3)nn2)c1F
InChIInChI=1S/C27H35F2N5O3S/c1-4-16-38(35,36)19-22-8-9-24(28)27(26(22)29)34-18-25(30-31-34)21-6-5-7-23(17-21)33-12-10-32(11-13-33)14-15-37-20(2)3/h5-9,17-18,20H,4,10-16,19H2,1-3H3
InChIKeyHPHSWJBNKARKTP-UHFFFAOYSA-N
MW547.67 g/mol
LogP4.08
Rot. Bonds11

About 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine

1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine (PubChem CID 157467673) has the molecular formula C27H35F2N5O3S and a molecular weight of 547.67 g/mol. Its IUPAC name is 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine.

Molecular Properties

Compound Name1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine
PubChem CID157467673
Molecular FormulaC27H35F2N5O3S
Molecular Weight547.67 g/mol
Exact Mass547.24
IUPAC Name1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cccc(N4CCN(CCOC(C)C)CC4)c3)nn2)c1F
InChIInChI=1S/C27H35F2N5O3S/c1-4-16-38(35,36)19-22-8-9-24(28)27(26(22)29)34-18-25(30-31-34)21-6-5-7-23(17-21)33-12-10-32(11-13-33)14-15-37-20(2)3/h5-9,17-18,20H,4,10-16,19H2,1-3H3
InChIKeyHPHSWJBNKARKTP-UHFFFAOYSA-N
XLogP4.08
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 54.08
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
2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile
CID 140602741
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-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine
CID 160653037
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
3-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]aniline
CID 61484816
N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
CID 57404620
1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine
CID 158527200
1-(3-chlorophenyl)-4-[2-(4-phenyltriazol-1-yl)ethyl]piperazine;hydrochloride
CID 142709680
2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563348
2-fluoro-1-methyl-3-(propylsulfonylmethyl)benzene
CID 18337029
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine?
The IUPAC name of 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine (CID 157467673) is 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine.
What is the SMILES notation for 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine?
The canonical SMILES for 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cccc(N4CCN(CCOC(C)C)CC4)c3)nn2)c1F.
What is the InChIKey of 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine?
The InChIKey is HPHSWJBNKARKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O3S/c1-4-16-38(35,36)19-22-8-9-24(28)27(26(22)29)34-18-25(30-31-34)21-6-5-7-23(17-21)33-12-10-32(11-13-33)14-15-37-20(2)3/h5-9,17-18,20H,4,10-16,19H2,1-3H3.
What are the key properties of 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine?
1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine has a molecular weight of 547.67 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine is sourced from PubChem (CID 157467673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).