6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen

C19H28F3N5O2 — CID 166125202

IUPAC6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen
SMILESCCC(CN(C)CC)Nc1nnc(-c2ccc(C(F)(F)F)cc2OC)n(C)c1=O.[H][H]
InChIInChI=1S/C19H26F3N5O2.H2/c1-6-13(11-26(3)7-2)23-16-18(28)27(4)17(25-24-16)14-9-8-12(19(20,21)22)10-15(14)29-5;/h8-10,13H,6-7,11H2,1-5H3,(H,23,24);1H
InChIKeyAMZUKGPBFDNKQM-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.26
Rot. Bonds8

About 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen

6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen (PubChem CID 166125202) has the molecular formula C19H28F3N5O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen.

Molecular Properties

Compound Name6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen
PubChem CID166125202
Molecular FormulaC19H28F3N5O2
Molecular Weight415.46 g/mol
Exact Mass415.22
IUPAC Name6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen
SMILESCCC(CN(C)CC)Nc1nnc(-c2ccc(C(F)(F)F)cc2OC)n(C)c1=O.[H][H]
InChIInChI=1S/C19H26F3N5O2.H2/c1-6-13(11-26(3)7-2)23-16-18(28)27(4)17(25-24-16)14-9-8-12(19(20,21)22)10-15(14)29-5;/h8-10,13H,6-7,11H2,1-5H3,(H,23,24);1H
InChIKeyAMZUKGPBFDNKQM-UHFFFAOYSA-N
XLogP3.26
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(2-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11103558
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-[2-[3-(trifluoromethoxy)phenyl]ethylamino]butanamide
CID 147260863
5-Dipropylamino-2-(2-methoxy-4,6-dimethyl-phenyl)-6-methyl-3-(2,2,2-trifluoro-ethyl)-3H-pyrimidin-4-one
CID 44462061
(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoyl-2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 147642551
H-D-hPhe(2-OMe)-Ala-NHBn(4-amidino)
CID 153286718
H-D-hPhe(3-OMe)-Ala-NHBn(4-amidino)
CID 153286950
N-[(2-fluoro-6-methoxyphenyl)methyl]-N',N'-di(propan-2-yl)oxamide
CID 122224392
2-[[2-(difluoromethoxy)phenyl]methylamino]-N-propan-2-ylacetamide
CID 43399999
2-[[2-(difluoromethoxy)benzyl](methyl)amino]-N-methylpropanamide
CID 50950819
N-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(3S)-pyrrolidin-3-yl]propanamide
CID 11508435
2-[4-cyclopropyl-3-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012264
benzyl N-[(2S)-1-[3-(3-carbamimidoylphenoxy)propyl-(2,2,2-trifluoroacetyl)amino]propan-2-yl]carbamate
CID 87591658

Frequently Asked Questions

What is the IUPAC name of 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen?
The IUPAC name of 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen (CID 166125202) is 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen.
What is the SMILES notation for 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen?
The canonical SMILES for 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen is CCC(CN(C)CC)Nc1nnc(-c2ccc(C(F)(F)F)cc2OC)n(C)c1=O.[H][H].
What is the InChIKey of 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen?
The InChIKey is AMZUKGPBFDNKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O2.H2/c1-6-13(11-26(3)7-2)23-16-18(28)27(4)17(25-24-16)14-9-8-12(19(20,21)22)10-15(14)29-5;/h8-10,13H,6-7,11H2,1-5H3,(H,23,24);1H.
What are the key properties of 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen?
6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen has a molecular weight of 415.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen is sourced from PubChem (CID 166125202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).