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

C14H15ClN5O2S- — CID 71216126

IUPAC6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCc1[nH]n2nc(-c3ccc(NS(=O)[O-])cc3)nc2c1Cl
InChIInChI=1S/C14H16ClN5O2S/c1-2-3-4-11-12(15)14-16-13(18-20(14)17-11)9-5-7-10(8-6-9)19-23(21)22/h5-8,17,19H,2-4H2,1H3,(H,21,22)/p-1
InChIKeyBUAUUBCBSCHBHN-UHFFFAOYSA-M
MW352.83 g/mol
LogP2.93
Rot. Bonds6

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

6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 71216126) has the molecular formula C14H15ClN5O2S- and a molecular weight of 352.83 g/mol. Its IUPAC name is 6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID71216126
Molecular FormulaC14H15ClN5O2S-
Molecular Weight352.83 g/mol
Exact Mass352.06
IUPAC Name6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCc1[nH]n2nc(-c3ccc(NS(=O)[O-])cc3)nc2c1Cl
InChIInChI=1S/C14H16ClN5O2S/c1-2-3-4-11-12(15)14-16-13(18-20(14)17-11)9-5-7-10(8-6-9)19-23(21)22/h5-8,17,19H,2-4H2,1H3,(H,21,22)/p-1
InChIKeyBUAUUBCBSCHBHN-UHFFFAOYSA-M
XLogP2.93
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 71216126) is 6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is CCCCc1[nH]n2nc(-c3ccc(NS(=O)[O-])cc3)nc2c1Cl.
What is the InChIKey of 6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is BUAUUBCBSCHBHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16ClN5O2S/c1-2-3-4-11-12(15)14-16-13(18-20(14)17-11)9-5-7-10(8-6-9)19-23(21)22/h5-8,17,19H,2-4H2,1H3,(H,21,22)/p-1.
What are the key properties of 6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 352.83 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-7-chloro-2-[4-(sulfinatoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 71216126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).