[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C18H18FN5O4 — CID 118708604

IUPAC[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(Nc3ccc(F)cc3)nc2N)cc(OC)c1OC
InChIInChI=1S/C18H18FN5O4/c1-26-13-8-10(9-14(27-2)15(13)28-3)16(25)24-17(20)22-18(23-24)21-12-6-4-11(19)5-7-12/h4-9H,1-3H3,(H3,20,21,22,23)
InChIKeyUDWKTSDVFYGHGF-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.46
Rot. Bonds6

About [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708604) has the molecular formula C18H18FN5O4 and a molecular weight of 387.37 g/mol. Its IUPAC name is [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708604
Molecular FormulaC18H18FN5O4
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(Nc3ccc(F)cc3)nc2N)cc(OC)c1OC
InChIInChI=1S/C18H18FN5O4/c1-26-13-8-10(9-14(27-2)15(13)28-3)16(25)24-17(20)22-18(23-24)21-12-6-4-11(19)5-7-12/h4-9H,1-3H3,(H3,20,21,22,23)
InChIKeyUDWKTSDVFYGHGF-UHFFFAOYSA-N
XLogP2.46
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-Amino-3-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708605
[5-Amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708607
[5-Amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708608
[5-Amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708612
3,4,5-trimethoxy-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 606794
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-3,4,5-trimethoxybenzamide
CID 665789
3,4,5-trimethoxy-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 1269291
(5-Amino-3-anilino-1,2,4-triazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 118708603
[5-Amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708606
[5-Amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708609
[5-Amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708611
[5-Amino-3-(4-ethoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708615

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708604) is [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)n2nc(Nc3ccc(F)cc3)nc2N)cc(OC)c1OC.
What is the InChIKey of [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is UDWKTSDVFYGHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O4/c1-26-13-8-10(9-14(27-2)15(13)28-3)16(25)24-17(20)22-18(23-24)21-12-6-4-11(19)5-7-12/h4-9H,1-3H3,(H3,20,21,22,23).
What are the key properties of [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 387.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).