4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine

C20H20FN7O2S2 — CID 134558811

IUPAC4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSCCc2ncc(F)cn2)nnc1-c1nc(C)cs1
InChIInChI=1S/C20H20FN7O2S2/c1-12-11-31-19(24-12)18-25-26-20(27-32-8-7-16-22-9-13(21)10-23-16)28(18)17-14(29-2)5-4-6-15(17)30-3/h4-6,9-11H,7-8H2,1-3H3,(H,26,27)
InChIKeyZMKWKLMZGOXBCX-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.95
Rot. Bonds9

About 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine (PubChem CID 134558811) has the molecular formula C20H20FN7O2S2 and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
PubChem CID134558811
Molecular FormulaC20H20FN7O2S2
Molecular Weight473.56 g/mol
Exact Mass473.11
IUPAC Name4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSCCc2ncc(F)cn2)nnc1-c1nc(C)cs1
InChIInChI=1S/C20H20FN7O2S2/c1-12-11-31-19(24-12)18-25-26-20(27-32-8-7-16-22-9-13(21)10-23-16)28(18)17-14(29-2)5-4-6-15(17)30-3/h4-6,9-11H,7-8H2,1-3H3,(H,26,27)
InChIKeyZMKWKLMZGOXBCX-UHFFFAOYSA-N
XLogP3.95
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine (CID 134558811) is 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSCCc2ncc(F)cn2)nnc1-c1nc(C)cs1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is ZMKWKLMZGOXBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2S2/c1-12-11-31-19(24-12)18-25-26-20(27-32-8-7-16-22-9-13(21)10-23-16)28(18)17-14(29-2)5-4-6-15(17)30-3/h4-6,9-11H,7-8H2,1-3H3,(H,26,27).
What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine?
4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 473.56 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134558811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).