6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C23H21FN8O2S — CID 41141648

IUPAC6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H21FN8O2S/c1-2-11-32-20(18-12-33-16-5-3-4-6-17(16)34-18)30-31-23(32)35-13-19-27-21(25)29-22(28-19)26-15-9-7-14(24)8-10-15/h2-10,18H,1,11-13H2,(H3,25,26,27,28,29)/t18-/m1/s1
InChIKeyMYEQBLUZYSIFSA-GOSISDBHSA-N
MW492.54 g/mol
LogP3.92
Rot. Bonds8

About 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 41141648) has the molecular formula C23H21FN8O2S and a molecular weight of 492.54 g/mol. Its IUPAC name is 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID41141648
Molecular FormulaC23H21FN8O2S
Molecular Weight492.54 g/mol
Exact Mass492.15
IUPAC Name6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H21FN8O2S/c1-2-11-32-20(18-12-33-16-5-3-4-6-17(16)34-18)30-31-23(32)35-13-19-27-21(25)29-22(28-19)26-15-9-7-14(24)8-10-15/h2-10,18H,1,11-13H2,(H3,25,26,27,28,29)/t18-/m1/s1
InChIKeyMYEQBLUZYSIFSA-GOSISDBHSA-N
XLogP3.92
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 652351
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1153656
4-[2-[[5-[(4-Fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2394498
{[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2891735
methyl 2-((5-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2941336
2-{[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 3164779
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 3164781
2-[5-(2-Methoxy-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 648133
4-[2-[[5-[(2-Fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2107628
2-({5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 3164819
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665150
2-({5-[(2-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 1147086

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 41141648) is 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is C=CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1[C@H]1COc2ccccc2O1.
What is the InChIKey of 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MYEQBLUZYSIFSA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21FN8O2S/c1-2-11-32-20(18-12-33-16-5-3-4-6-17(16)34-18)30-31-23(32)35-13-19-27-21(25)29-22(28-19)26-15-9-7-14(24)8-10-15/h2-10,18H,1,11-13H2,(H3,25,26,27,28,29)/t18-/m1/s1.
What are the key properties of 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 492.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 41141648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).