[2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium

C21H31N6OS+ — CID 169154043

IUPAC[2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium
SMILESCCN1CCCC(Nc2nnc(-c3ccc(C)cc3[S+](C)O)c(/C=C(/C)N)n2)C1
InChIInChI=1S/C21H31N6OS/c1-5-27-10-6-7-16(13-27)23-21-24-18(12-15(3)22)20(25-26-21)17-9-8-14(2)11-19(17)29(4)28/h8-9,11-12,16,28H,5-7,10,13,22H2,1-4H3,(H,23,24,26)/q+1/b15-12-
InChIKeyMJMLVARWYICCLR-QINSGFPZSA-N
MW415.59 g/mol
LogP3.14
Rot. Bonds6

About [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium

[2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium (PubChem CID 169154043) has the molecular formula C21H31N6OS+ and a molecular weight of 415.59 g/mol. Its IUPAC name is [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium.

Molecular Properties

Compound Name[2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium
PubChem CID169154043
Molecular FormulaC21H31N6OS+
Molecular Weight415.59 g/mol
Exact Mass415.23
IUPAC Name[2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium
SMILESCCN1CCCC(Nc2nnc(-c3ccc(C)cc3[S+](C)O)c(/C=C(/C)N)n2)C1
InChIInChI=1S/C21H31N6OS/c1-5-27-10-6-7-16(13-27)23-21-24-18(12-15(3)22)20(25-26-21)17-9-8-14(2)11-19(17)29(4)28/h8-9,11-12,16,28H,5-7,10,13,22H2,1-4H3,(H,23,24,26)/q+1/b15-12-
InChIKeyMJMLVARWYICCLR-QINSGFPZSA-N
XLogP3.14
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine
CID 174103924
5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol
CID 176918012
5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 169153932
2-[7-[[(3R)-1-ethylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]-5-methylphenol
CID 171852246
2-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-4-carbothioamide
CID 107546898
2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol
CID 177308718
N-(1-ethylpiperidin-3-yl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80897250
N-(1-ethylpiperidin-3-yl)-2-methyl-4-(4-methylphenyl)pyrazolo[1,5-d][1,2,4]triazin-7-amine
CID 169153997
2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 170258715
methyl 4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 66286445
N-(1-ethylpiperidin-3-yl)-2-methylpyrimidin-4-amine
CID 62786064
N-(1-ethylpiperidin-3-yl)-2-hydroxy-5-methylbenzamide
CID 47344801

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium?
The IUPAC name of [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium (CID 169154043) is [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium.
What is the SMILES notation for [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium?
The canonical SMILES for [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium is CCN1CCCC(Nc2nnc(-c3ccc(C)cc3[S+](C)O)c(/C=C(/C)N)n2)C1.
What is the InChIKey of [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium?
The InChIKey is MJMLVARWYICCLR-QINSGFPZSA-N. The full InChI is InChI=1S/C21H31N6OS/c1-5-27-10-6-7-16(13-27)23-21-24-18(12-15(3)22)20(25-26-21)17-9-8-14(2)11-19(17)29(4)28/h8-9,11-12,16,28H,5-7,10,13,22H2,1-4H3,(H,23,24,26)/q+1/b15-12-.
What are the key properties of [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium?
[2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium has a molecular weight of 415.59 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium is sourced from PubChem (CID 169154043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).