5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine

C14H13ClFN5S — CID 72843605

IUPAC5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(Cc2sc(N)nc2C)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H13ClFN5S/c1-7-12(22-14(17)18-7)6-13-19-8(2)20-21(13)9-3-4-11(16)10(15)5-9/h3-5H,6H2,1-2H3,(H2,17,18)
InChIKeyNZYPBZPLGUZHNS-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.31
Rot. Bonds3

About 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine

5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 72843605) has the molecular formula C14H13ClFN5S and a molecular weight of 337.81 g/mol. Its IUPAC name is 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine
PubChem CID72843605
Molecular FormulaC14H13ClFN5S
Molecular Weight337.81 g/mol
Exact Mass337.06
IUPAC Name5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(Cc2sc(N)nc2C)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H13ClFN5S/c1-7-12(22-14(17)18-7)6-13-19-8(2)20-21(13)9-3-4-11(16)10(15)5-9/h3-5H,6H2,1-2H3,(H2,17,18)
InChIKeyNZYPBZPLGUZHNS-UHFFFAOYSA-N
XLogP3.31
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine (CID 72843605) is 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine is Cc1nc(Cc2sc(N)nc2C)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is NZYPBZPLGUZHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5S/c1-7-12(22-14(17)18-7)6-13-19-8(2)20-21(13)9-3-4-11(16)10(15)5-9/h3-5H,6H2,1-2H3,(H2,17,18).
What are the key properties of 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine?
5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 337.81 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 72843605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).