CID 174069695

C14H6B4ClFN6OS — CID 174069695

IUPAC—
SMILES[B]c1c([B])c(C(=O)N2CCn3c(nnc3-c3nc(Cl)ns3)C2)c([B])c([B])c1F
InChIInChI=1S/C14H6B4ClFN6OS/c15-6-5(7(16)9(18)10(20)8(6)17)13(27)25-1-2-26-4(3-25)22-23-11(26)12-21-14(19)24-28-12/h1-3H2
InChIKeyJVPMWERRHTXAJW-UHFFFAOYSA-N
MW404.01 g/mol
LogP-2.58
Rot. Bonds2

About CID 174069695

CID 174069695 (PubChem CID 174069695) has the molecular formula C14H6B4ClFN6OS and a molecular weight of 404.01 g/mol.

Molecular Properties

Compound NameCID 174069695
PubChem CID174069695
Molecular FormulaC14H6B4ClFN6OS
Molecular Weight404.01 g/mol
Exact Mass404.04
IUPAC Name—
SMILES[B]c1c([B])c(C(=O)N2CCn3c(nnc3-c3nc(Cl)ns3)C2)c([B])c([B])c1F
InChIInChI=1S/C14H6B4ClFN6OS/c15-6-5(7(16)9(18)10(20)8(6)17)13(27)25-1-2-26-4(3-25)22-23-11(26)12-21-14(19)24-28-12/h1-3H2
InChIKeyJVPMWERRHTXAJW-UHFFFAOYSA-N
XLogP-2.58
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.01
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 174069736
CID 174069736
(2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599055
(2-chloro-4-fluorophenyl)-[3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66598958
(2-chloro-4-fluorophenyl)-[3-(2,3-dihydropyrazin-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 121419817
(2-chloro-4-fluorophenyl)-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66598982
[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-methylphenyl)methanone
CID 134787718
(4-chloro-2-ethenylphenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 121419841
3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
CID 122619502
(2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599470
(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-thiophen-3-ylmethanone
CID 53193528
(2-chloro-4-fluorophenyl)-[3-(1-methyl-2,3-dihydropyrrol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 121419842
(4-chloro-2-fluorophenyl)-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66599067

Frequently Asked Questions

What is the IUPAC name of CID 174069695?
The IUPAC name of CID 174069695 (CID 174069695) is not available.
What is the SMILES notation for CID 174069695?
The canonical SMILES for CID 174069695 is [B]c1c([B])c(C(=O)N2CCn3c(nnc3-c3nc(Cl)ns3)C2)c([B])c([B])c1F.
What is the InChIKey of CID 174069695?
The InChIKey is JVPMWERRHTXAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6B4ClFN6OS/c15-6-5(7(16)9(18)10(20)8(6)17)13(27)25-1-2-26-4(3-25)22-23-11(26)12-21-14(19)24-28-12/h1-3H2.
What are the key properties of CID 174069695?
CID 174069695 has a molecular weight of 404.01 g/mol, XLogP of -2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174069695 is sourced from PubChem (CID 174069695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).