CID 174079036

C12H11B4FN4 — CID 174079036

IUPAC—
SMILES[B]C1([B])CC(c2cn3ncnc3c(F)c2C)CC([B])([B])N1
InChIInChI=1S/C12H11B4FN4/c1-6-8(4-21-10(9(6)17)18-5-19-21)7-2-11(13,14)20-12(15,16)3-7/h4-5,7,20H,2-3H2,1H3
InChIKeyKCNFGFWJBILJDQ-UHFFFAOYSA-N
MW273.49 g/mol
LogP-0.37
Rot. Bonds1

About CID 174079036

CID 174079036 (PubChem CID 174079036) has the molecular formula C12H11B4FN4 and a molecular weight of 273.49 g/mol.

Molecular Properties

Compound NameCID 174079036
PubChem CID174079036
Molecular FormulaC12H11B4FN4
Molecular Weight273.49 g/mol
Exact Mass274.13
IUPAC Name—
SMILES[B]C1([B])CC(c2cn3ncnc3c(F)c2C)CC([B])([B])N1
InChIInChI=1S/C12H11B4FN4/c1-6-8(4-21-10(9(6)17)18-5-19-21)7-2-11(13,14)20-12(15,16)3-7/h4-5,7,20H,2-3H2,1H3
InChIKeyKCNFGFWJBILJDQ-UHFFFAOYSA-N
XLogP-0.37
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-([1,2,4]Triazolo[1,5-a]pyridin-6-yl)pyridine-2,6-diamine
CID 166633568
5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 59534272
8-Pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-ylamine
CID 57502372
8-Pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-ylamine
CID 57502371
3-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662555
6-(3-Fluorophenyl)-2-(1-propylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 97447766
6-Methyl-2-(1-propylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 97520770
6-(3-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 97526994
5-(2-Fluorophenyl)-2-methylpyrazolo[3,4-b]pyridin-6-amine
CID 171349654
6-(5-(Trifluoromethyl)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 42623548
8-Fluoro-6-(5-(trifluoromethyl)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 42624225
2-(4-Fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 50915312

Frequently Asked Questions

What is the IUPAC name of CID 174079036?
The IUPAC name of CID 174079036 (CID 174079036) is not available.
What is the SMILES notation for CID 174079036?
The canonical SMILES for CID 174079036 is [B]C1([B])CC(c2cn3ncnc3c(F)c2C)CC([B])([B])N1.
What is the InChIKey of CID 174079036?
The InChIKey is KCNFGFWJBILJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11B4FN4/c1-6-8(4-21-10(9(6)17)18-5-19-21)7-2-11(13,14)20-12(15,16)3-7/h4-5,7,20H,2-3H2,1H3.
What are the key properties of CID 174079036?
CID 174079036 has a molecular weight of 273.49 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174079036 is sourced from PubChem (CID 174079036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).