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

C14H16ClN5O2S — CID 71216127

IUPAC6-butyl-7-chloro-2-[4-(sulfinoamino)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)
InChIKeyBUAUUBCBSCHBHN-UHFFFAOYSA-N
MW353.84 g/mol
LogP3.27
Rot. Bonds6

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

6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 71216127) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is 6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID71216127
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC Name6-butyl-7-chloro-2-[4-(sulfinoamino)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)
InChIKeyBUAUUBCBSCHBHN-UHFFFAOYSA-N
XLogP3.27
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 53.27
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 6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 71216127) is 6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 6-butyl-7-chloro-2-[4-(sulfinoamino)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-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is BUAUUBCBSCHBHN-UHFFFAOYSA-N. 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).
What are the key properties of 6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 353.84 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-7-chloro-2-[4-(sulfinoamino)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 71216127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).