CID 134801955

C23H21F3N6O2S — CID 134801955

IUPAC—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C23H21F3N6O2S/c24-23(25,26)18-8-4-9-19(16-18)35(33,34)31-13-5-12-30(14-15-31)21-11-10-20-27-28-22(32(20)29-21)17-6-2-1-3-7-17/h1-4,6-11,16H,5,12-15H2
InChIKeyDVVGWZKAWOTOIW-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.93
Rot. Bonds4

About CID 134801955

CID 134801955 (PubChem CID 134801955) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol.

Molecular Properties

Compound NameCID 134801955
PubChem CID134801955
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C23H21F3N6O2S/c24-23(25,26)18-8-4-9-19(16-18)35(33,34)31-13-5-12-30(14-15-31)21-11-10-20-27-28-22(32(20)29-21)17-6-2-1-3-7-17/h1-4,6-11,16H,5,12-15H2
InChIKeyDVVGWZKAWOTOIW-UHFFFAOYSA-N
XLogP3.93
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-thiophen-3-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488152
3-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308225
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
3-phenyl-6-[3-(trifluoromethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 2727439
6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 14467852
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802467
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591
(2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
CID 6976159
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]methanol
CID 47060288
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866

Frequently Asked Questions

What is the IUPAC name of CID 134801955?
The IUPAC name of CID 134801955 (CID 134801955) is not available.
What is the SMILES notation for CID 134801955?
The canonical SMILES for CID 134801955 is O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.
What is the InChIKey of CID 134801955?
The InChIKey is DVVGWZKAWOTOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c24-23(25,26)18-8-4-9-19(16-18)35(33,34)31-13-5-12-30(14-15-31)21-11-10-20-27-28-22(32(20)29-21)17-6-2-1-3-7-17/h1-4,6-11,16H,5,12-15H2.
What are the key properties of CID 134801955?
CID 134801955 has a molecular weight of 502.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134801955 is sourced from PubChem (CID 134801955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).