6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C16H17FN8OS — CID 55390297

IUPAC6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1nc(N)nc(N)n1
InChIInChI=1S/C16H17FN8OS/c1-2-7-25-13(8-26-11-6-4-3-5-10(11)17)23-24-16(25)27-9-12-20-14(18)22-15(19)21-12/h2-6H,1,7-9H2,(H4,18,19,20,21,22)
InChIKeyLRIGBRUBGFYTMN-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.82
Rot. Bonds8

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

6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 55390297) has the molecular formula C16H17FN8OS and a molecular weight of 388.43 g/mol. Its IUPAC name is 6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID55390297
Molecular FormulaC16H17FN8OS
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1nc(N)nc(N)n1
InChIInChI=1S/C16H17FN8OS/c1-2-7-25-13(8-26-11-6-4-3-5-10(11)17)23-24-16(25)27-9-12-20-14(18)22-15(19)21-12/h2-6H,1,7-9H2,(H4,18,19,20,21,22)
InChIKeyLRIGBRUBGFYTMN-UHFFFAOYSA-N
XLogP1.82
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78764474
3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38852833
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
5-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 55534230
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 78764471
3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
CID 37098613
2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2529114
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21167065
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662658

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 55390297) is 6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is C=CCn1c(COc2ccccc2F)nnc1SCc1nc(N)nc(N)n1.
What is the InChIKey of 6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is LRIGBRUBGFYTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN8OS/c1-2-7-25-13(8-26-11-6-4-3-5-10(11)17)23-24-16(25)27-9-12-20-14(18)22-15(19)21-12/h2-6H,1,7-9H2,(H4,18,19,20,21,22).
What are the key properties of 6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 388.43 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 55390297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).