7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole

C25H45ClN4O2S — CID 20582383

IUPAC7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)CCC(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C25H45ClN4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(31,32)20-18-21(2)24-27-28-25-23(26)22(3)29-30(24)25/h21,29H,4-20H2,1-3H3
InChIKeyVDZXCPILXSFTKF-UHFFFAOYSA-N
MW501.18 g/mol
LogP7.41
Rot. Bonds19

About 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole

7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 20582383) has the molecular formula C25H45ClN4O2S and a molecular weight of 501.18 g/mol. Its IUPAC name is 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID20582383
Molecular FormulaC25H45ClN4O2S
Molecular Weight501.18 g/mol
Exact Mass500.30
IUPAC Name7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)CCC(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C25H45ClN4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(31,32)20-18-21(2)24-27-28-25-23(26)22(3)29-30(24)25/h21,29H,4-20H2,1-3H3
InChIKeyVDZXCPILXSFTKF-UHFFFAOYSA-N
XLogP7.41
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.18
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
CID 54171894
[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate
CID 59937835
N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide
CID 20686572
N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide
CID 18725161
1-octylsulfonylnonane
CID 19089492
4-decylsulfonylbutan-2-amine
CID 81195492
N-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]phenyl]methanesulfonamide
CID 59931889
6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 20646256
1-ethylsulfonylheptane
CID 19089519
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(chloromethylsulfonyl)octane
CID 4612846

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 20582383) is 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole is CCCCCCCCCCCCCCCCS(=O)(=O)CCC(C)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is VDZXCPILXSFTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45ClN4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(31,32)20-18-21(2)24-27-28-25-23(26)22(3)29-30(24)25/h21,29H,4-20H2,1-3H3.
What are the key properties of 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole?
7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 501.18 g/mol, XLogP of 7.41, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 20582383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).