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

C15H16ClF2N5O2S — CID 71181721

IUPAC7-chloro-3-[2,6-difluoro-3-(sulfinoamino)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)
InChIKeyDQVUJVVWYIMBJB-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.89
Rot. Bonds5

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

7-chloro-3-[2,6-difluoro-3-(sulfinoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 71181721) has the molecular formula C15H16ClF2N5O2S and a molecular weight of 403.84 g/mol. Its IUPAC name is 7-chloro-3-[2,6-difluoro-3-(sulfinoamino)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-(sulfinoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID71181721
Molecular FormulaC15H16ClF2N5O2S
Molecular Weight403.84 g/mol
Exact Mass403.07
IUPAC Name7-chloro-3-[2,6-difluoro-3-(sulfinoamino)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)
InChIKeyDQVUJVVWYIMBJB-UHFFFAOYSA-N
XLogP3.89
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2,6-difluoro-3-(sulfinoamino)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-(sulfinoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 71181721) is 7-chloro-3-[2,6-difluoro-3-(sulfinoamino)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-(sulfinoamino)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-(sulfinoamino)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-(sulfinoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is DQVUJVVWYIMBJB-UHFFFAOYSA-N. 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).
What are the key properties of 7-chloro-3-[2,6-difluoro-3-(sulfinoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
7-chloro-3-[2,6-difluoro-3-(sulfinoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 403.84 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2,6-difluoro-3-(sulfinoamino)phenyl]-6-(2-methylbutan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 71181721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).