7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole

C13H13ClN5O2S- — CID 71216095

IUPAC7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCC(C)c1[nH]n2nc(-c3ccc(NS(=O)[O-])cc3)nc2c1Cl
InChIInChI=1S/C13H14ClN5O2S/c1-7(2)11-10(14)13-15-12(17-19(13)16-11)8-3-5-9(6-4-8)18-22(20)21/h3-7,16,18H,1-2H3,(H,20,21)/p-1
InChIKeyYKGUCOXTSMSXAZ-UHFFFAOYSA-M
MW338.80 g/mol
LogP2.71
Rot. Bonds4

About 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole

7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 71216095) has the molecular formula C13H13ClN5O2S- and a molecular weight of 338.80 g/mol. Its IUPAC name is 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID71216095
Molecular FormulaC13H13ClN5O2S-
Molecular Weight338.80 g/mol
Exact Mass338.05
IUPAC Name7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCC(C)c1[nH]n2nc(-c3ccc(NS(=O)[O-])cc3)nc2c1Cl
InChIInChI=1S/C13H14ClN5O2S/c1-7(2)11-10(14)13-15-12(17-19(13)16-11)8-3-5-9(6-4-8)18-22(20)21/h3-7,16,18H,1-2H3,(H,20,21)/p-1
InChIKeyYKGUCOXTSMSXAZ-UHFFFAOYSA-M
XLogP2.71
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-6-tert-butyl-1H-pyrazolo(1,5-b)(1,2,4)triazole
CID 15333433
6-(tert-Butyl)-2-(4-nitrophenyl)-3H-pyrazolo[1,5-b][1,2,4]triazole
CID 15333432
6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 2729929
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
N-[4-[6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]acetamide
CID 71216178
N-[4-[7-[(4-ethyl-2-fluorophenyl)diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methanesulfonamide
CID 136030545
3-(2-chlorophenyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 2729930
3-ethyl-6-phenyl-1H-pyrazolo[5,1-c][1,2,4]triazole
CID 2753166
6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 13685150
3-(4-methylphenyl)-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 53815301
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
7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-1H-pyrazolo[5,1-c][1,2,4]triazole
CID 14047788

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 71216095) is 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is CC(C)c1[nH]n2nc(-c3ccc(NS(=O)[O-])cc3)nc2c1Cl.
What is the InChIKey of 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is YKGUCOXTSMSXAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14ClN5O2S/c1-7(2)11-10(14)13-15-12(17-19(13)16-11)8-3-5-9(6-4-8)18-22(20)21/h3-7,16,18H,1-2H3,(H,20,21)/p-1.
What are the key properties of 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 338.80 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-propan-2-yl-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 71216095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).