6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

C21H22FN9OS — CID 55442994

IUPAC6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nnc(COc3ccc(F)cc3)n2N)n1
InChIInChI=1S/C21H22FN9OS/c1-2-13-5-3-4-6-16(13)25-20-27-17(26-19(23)28-20)12-33-21-30-29-18(31(21)24)11-32-15-9-7-14(22)8-10-15/h3-10H,2,11-12,24H2,1H3,(H3,23,25,26,27,28)
InChIKeyNJUJBIKLJRKRTG-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.08
Rot. Bonds9

About 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 55442994) has the molecular formula C21H22FN9OS and a molecular weight of 467.53 g/mol. Its IUPAC name is 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID55442994
Molecular FormulaC21H22FN9OS
Molecular Weight467.53 g/mol
Exact Mass467.17
IUPAC Name6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nnc(COc3ccc(F)cc3)n2N)n1
InChIInChI=1S/C21H22FN9OS/c1-2-13-5-3-4-6-16(13)25-20-27-17(26-19(23)28-20)12-33-21-30-29-18(31(21)24)11-32-15-9-7-14(22)8-10-15/h3-10H,2,11-12,24H2,1H3,(H3,23,25,26,27,28)
InChIKeyNJUJBIKLJRKRTG-UHFFFAOYSA-N
XLogP3.08
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 16543267
1-[4-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methoxy]phenyl]propan-1-one
CID 18079129
2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2457054
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 51111926
(5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one
CID 42903740
6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2317959
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24630165
2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 55442727
(2S)-2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 40766107
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (CID 55442994) is 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is CCc1ccccc1Nc1nc(N)nc(CSc2nnc(COc3ccc(F)cc3)n2N)n1.
What is the InChIKey of 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NJUJBIKLJRKRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN9OS/c1-2-13-5-3-4-6-16(13)25-20-27-17(26-19(23)28-20)12-33-21-30-29-18(31(21)24)11-32-15-9-7-14(22)8-10-15/h3-10H,2,11-12,24H2,1H3,(H3,23,25,26,27,28).
What are the key properties of 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 467.53 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 55442994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).