N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine

C18H14ClFN4S — CID 71539833

IUPACN-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine
SMILESCc1cc(-c2csc3nnc(Nc4ccc(C)c(Cl)c4)n23)ccc1F
InChIInChI=1S/C18H14ClFN4S/c1-10-3-5-13(8-14(10)19)21-17-22-23-18-24(17)16(9-25-18)12-4-6-15(20)11(2)7-12/h3-9H,1-2H3,(H,21,22)
InChIKeyFLMLWRXEBVWEPH-UHFFFAOYSA-N
MW372.86 g/mol
LogP5.61
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine

N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine (PubChem CID 71539833) has the molecular formula C18H14ClFN4S and a molecular weight of 372.86 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine
PubChem CID71539833
Molecular FormulaC18H14ClFN4S
Molecular Weight372.86 g/mol
Exact Mass372.06
IUPAC NameN-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine
SMILESCc1cc(-c2csc3nnc(Nc4ccc(C)c(Cl)c4)n23)ccc1F
InChIInChI=1S/C18H14ClFN4S/c1-10-3-5-13(8-14(10)19)21-17-22-23-18-24(17)16(9-25-18)12-4-6-15(20)11(2)7-12/h3-9H,1-2H3,(H,21,22)
InChIKeyFLMLWRXEBVWEPH-UHFFFAOYSA-N
XLogP5.61
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 1179303
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2859307
4-chloro-N-(3-chloro-4-methylphenyl)-1,3-thiazol-2-amine
CID 83152094
N-(3-chloro-4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 23804659
4-chloro-N-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-amine
CID 83152809
N-(3-chloro-4-methylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 2214320
5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 695909
N-[4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 695901
4-bromo-N-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
CID 79398809
1-[4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564276
5-[2-(3-chloro-4-methylanilino)-1,3-thiazol-5-yl]-2-hydroxybenzamide
CID 5276252
N-(3-chloro-4-methylphenyl)-1-(4-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 104721816

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine (CID 71539833) is N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine is Cc1cc(-c2csc3nnc(Nc4ccc(C)c(Cl)c4)n23)ccc1F.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine?
The InChIKey is FLMLWRXEBVWEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4S/c1-10-3-5-13(8-14(10)19)21-17-22-23-18-24(17)16(9-25-18)12-4-6-15(20)11(2)7-12/h3-9H,1-2H3,(H,21,22).
What are the key properties of N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine?
N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine has a molecular weight of 372.86 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-(4-fluoro-3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine is sourced from PubChem (CID 71539833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).