7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole

C15H15ClF2N5O2S- — CID 71181720

IUPAC7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCC(C)(C)c1[nH]n2c(-c3c(F)ccc(NS(=O)[O-])c3F)nnc2c1Cl
InChIInChI=1S/C15H16ClF2N5O2S/c1-4-15(2,3)12-10(16)14-20-19-13(23(14)21-12)9-7(17)5-6-8(11(9)18)22-26(24)25/h5-6,21-22H,4H2,1-3H3,(H,24,25)/p-1
InChIKeyDQVUJVVWYIMBJB-UHFFFAOYSA-M
MW402.83 g/mol
LogP3.55
Rot. Bonds5

About 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole

7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 71181720) has the molecular formula C15H15ClF2N5O2S- and a molecular weight of 402.83 g/mol. Its IUPAC name is 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID71181720
Molecular FormulaC15H15ClF2N5O2S-
Molecular Weight402.83 g/mol
Exact Mass402.06
IUPAC Name7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCC(C)(C)c1[nH]n2c(-c3c(F)ccc(NS(=O)[O-])c3F)nnc2c1Cl
InChIInChI=1S/C15H16ClF2N5O2S/c1-4-15(2,3)12-10(16)14-20-19-13(23(14)21-12)9-7(17)5-6-8(11(9)18)22-26(24)25/h5-6,21-22H,4H2,1-3H3,(H,24,25)/p-1
InChIKeyDQVUJVVWYIMBJB-UHFFFAOYSA-M
XLogP3.55
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 71181720) is 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole is CCC(C)(C)c1[nH]n2c(-c3c(F)ccc(NS(=O)[O-])c3F)nnc2c1Cl.
What is the InChIKey of 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is DQVUJVVWYIMBJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16ClF2N5O2S/c1-4-15(2,3)12-10(16)14-20-19-13(23(14)21-12)9-7(17)5-6-8(11(9)18)22-26(24)25/h5-6,21-22H,4H2,1-3H3,(H,24,25)/p-1.
What are the key properties of 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 402.83 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2,6-difluoro-3-(sulfinatoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 71181720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).