1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione

C13H9BrClN5S — CID 141086102

IUPAC1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione
SMILESCC(=S)c1nc(Nc2cccc(Cl)c2)n2ncc(Br)c2n1
InChIInChI=1S/C13H9BrClN5S/c1-7(21)11-18-12-10(14)6-16-20(12)13(19-11)17-9-4-2-3-8(15)5-9/h2-6H,1H3,(H,17,18,19)
InChIKeyFQDNGUXHKDXSIK-UHFFFAOYSA-N
MW382.67 g/mol
LogP4.02
Rot. Bonds3

About 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione

1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione (PubChem CID 141086102) has the molecular formula C13H9BrClN5S and a molecular weight of 382.67 g/mol. Its IUPAC name is 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione.

Molecular Properties

Compound Name1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione
PubChem CID141086102
Molecular FormulaC13H9BrClN5S
Molecular Weight382.67 g/mol
Exact Mass380.95
IUPAC Name1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione
SMILESCC(=S)c1nc(Nc2cccc(Cl)c2)n2ncc(Br)c2n1
InChIInChI=1S/C13H9BrClN5S/c1-7(21)11-18-12-10(14)6-16-20(12)13(19-11)17-9-4-2-3-8(15)5-9/h2-6H,1H3,(H,17,18,19)
InChIKeyFQDNGUXHKDXSIK-UHFFFAOYSA-N
XLogP4.02
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-bromophenyl)-2-N-(3-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929774
N-(3-chlorophenyl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 46299143
1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 3005049
3,5-dibromo-N-(3-chlorophenyl)pyridin-2-amine
CID 13314026
N-(3-chlorophenyl)-1-methylimidazol-2-amine
CID 68890475
4-N-(4-bromophenyl)-2-N-(3-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929746
3-(3-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 6500069
4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8545698
1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea
CID 87955368
2-[[6-(3-chloroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 7216354
N-[3-[[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929714
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682

Frequently Asked Questions

What is the IUPAC name of 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione?
The IUPAC name of 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione (CID 141086102) is 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione.
What is the SMILES notation for 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione?
The canonical SMILES for 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione is CC(=S)c1nc(Nc2cccc(Cl)c2)n2ncc(Br)c2n1.
What is the InChIKey of 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione?
The InChIKey is FQDNGUXHKDXSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN5S/c1-7(21)11-18-12-10(14)6-16-20(12)13(19-11)17-9-4-2-3-8(15)5-9/h2-6H,1H3,(H,17,18,19).
What are the key properties of 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione?
1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione has a molecular weight of 382.67 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione is sourced from PubChem (CID 141086102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).