5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one

C20H18FN5O2S — CID 169260341

IUPAC5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILESCSCn1c(=O)oc2ccc(-c3cnc(N[C@H](C)c4ccc(F)cc4)nn3)cc21
InChIInChI=1S/C20H18FN5O2S/c1-12(13-3-6-15(21)7-4-13)23-19-22-10-16(24-25-19)14-5-8-18-17(9-14)26(11-29-2)20(27)28-18/h3-10,12H,11H2,1-2H3,(H,22,23,25)/t12-/m1/s1
InChIKeyCTGFYMVPZXOXFW-GFCCVEGCSA-N
MW411.46 g/mol
LogP4.08
Rot. Bonds6

About 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one

5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one (PubChem CID 169260341) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one
PubChem CID169260341
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILESCSCn1c(=O)oc2ccc(-c3cnc(N[C@H](C)c4ccc(F)cc4)nn3)cc21
InChIInChI=1S/C20H18FN5O2S/c1-12(13-3-6-15(21)7-4-13)23-19-22-10-16(24-25-19)14-5-8-18-17(9-14)26(11-29-2)20(27)28-18/h3-10,12H,11H2,1-2H3,(H,22,23,25)/t12-/m1/s1
InChIKeyCTGFYMVPZXOXFW-GFCCVEGCSA-N
XLogP4.08
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[1-(4-fluorophenyl)ethylamino]-1,2,4-triazin-6-yl]-3-methyl-1,3-benzoxazol-2-one
CID 170311239
N-[(1R)-1-(4-fluorophenyl)ethyl]-6-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,2,4-triazin-3-amine
CID 169260419
5-(3-chloro-1,2,4-triazin-6-yl)-3-methyl-1,3-benzoxazol-2-one
CID 169260365
5-(ethylaminomethyl)-N-[1-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106970455
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9410020
2-[5-(6-fluoro-1H-indol-3-yl)-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 118382706
3-ethyl-5-[(hydroxyamino)methyl]-1,3-benzoxazol-2-one
CID 117297325
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 171059256
2-[1-(4-fluorophenyl)ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181525
5-[5-[[[(2S)-2-hydroxy-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one
CID 155883754
N-[1-(4-fluorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 60726849
N-[1-(4-fluorophenyl)ethyl]-4-methylpyrimidin-2-amine
CID 62960002

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one (CID 169260341) is 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one is CSCn1c(=O)oc2ccc(-c3cnc(N[C@H](C)c4ccc(F)cc4)nn3)cc21.
What is the InChIKey of 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is CTGFYMVPZXOXFW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-12(13-3-6-15(21)7-4-13)23-19-22-10-16(24-25-19)14-5-8-18-17(9-14)26(11-29-2)20(27)28-18/h3-10,12H,11H2,1-2H3,(H,22,23,25)/t12-/m1/s1.
What are the key properties of 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one?
5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 411.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-(methylsulfanylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 169260341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).