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

C20H18FN5O2S2 — CID 16542725

IUPAC3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(-c2nc(CSc3nnc(-c4ccc(F)cc4)n3N)cs2)c1OC
InChIInChI=1S/C20H18FN5O2S2/c1-27-16-5-3-4-15(17(16)28-2)19-23-14(10-29-19)11-30-20-25-24-18(26(20)22)12-6-8-13(21)9-7-12/h3-10H,11,22H2,1-2H3
InChIKeyHABBALLAVRGDCY-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.23
Rot. Bonds7

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

3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine (PubChem CID 16542725) has the molecular formula C20H18FN5O2S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
PubChem CID16542725
Molecular FormulaC20H18FN5O2S2
Molecular Weight443.53 g/mol
Exact Mass443.09
IUPAC Name3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(-c2nc(CSc3nnc(-c4ccc(F)cc4)n3N)cs2)c1OC
InChIInChI=1S/C20H18FN5O2S2/c1-27-16-5-3-4-15(17(16)28-2)19-23-14(10-29-19)11-30-20-25-24-18(26(20)22)12-6-8-13(21)9-7-12/h3-10H,11,22H2,1-2H3
InChIKeyHABBALLAVRGDCY-UHFFFAOYSA-N
XLogP4.23
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine (CID 16542725) is 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine is COc1cccc(-c2nc(CSc3nnc(-c4ccc(F)cc4)n3N)cs2)c1OC.
What is the InChIKey of 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is HABBALLAVRGDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S2/c1-27-16-5-3-4-15(17(16)28-2)19-23-14(10-29-19)11-30-20-25-24-18(26(20)22)12-6-8-13(21)9-7-12/h3-10H,11,22H2,1-2H3.
What are the key properties of 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine?
3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 443.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 16542725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).