(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal

C12H16N6O — CID 22853448

IUPAC(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal
SMILESNc1nc(NCc2ccc(C[C@H](N)C=O)cc2)n[nH]1
InChIInChI=1S/C12H16N6O/c13-10(7-19)5-8-1-3-9(4-2-8)6-15-12-16-11(14)17-18-12/h1-4,7,10H,5-6,13H2,(H4,14,15,16,17,18)/t10-/m0/s1
InChIKeyQIDCUKVXLNICRH-JTQLQIEISA-N
MW260.30 g/mol
LogP0.07
Rot. Bonds6

About (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal

(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal (PubChem CID 22853448) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal
PubChem CID22853448
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal
SMILESNc1nc(NCc2ccc(C[C@H](N)C=O)cc2)n[nH]1
InChIInChI=1S/C12H16N6O/c13-10(7-19)5-8-1-3-9(4-2-8)6-15-12-16-11(14)17-18-12/h1-4,7,10H,5-6,13H2,(H4,14,15,16,17,18)/t10-/m0/s1
InChIKeyQIDCUKVXLNICRH-JTQLQIEISA-N
XLogP0.07
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal with MolForge

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Related Compounds

3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 71420765
(2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid
CID 15226977
(2S)-2-amino-3-pyridin-4-ylpropanal
CID 22827621
3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66277126
3-N-ethyl-1H-1,2,4-triazole-3,5-diamine
CID 13045202
2-amino-3-(4-ethenylphenyl)propanal;methane
CID 145160509
potassium;(2R)-2-amino-3-(4-hydroxyphenyl)propanal;methane;tritide
CID 159455971
3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine
CID 106198150
3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66274945
3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66275361
3-N-[2-(dimethylamino)propyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276664
3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 106040771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal?
The IUPAC name of (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal (CID 22853448) is (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal.
What is the SMILES notation for (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal?
The canonical SMILES for (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal is Nc1nc(NCc2ccc(C[C@H](N)C=O)cc2)n[nH]1.
What is the InChIKey of (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal?
The InChIKey is QIDCUKVXLNICRH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N6O/c13-10(7-19)5-8-1-3-9(4-2-8)6-15-12-16-11(14)17-18-12/h1-4,7,10H,5-6,13H2,(H4,14,15,16,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal?
(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal has a molecular weight of 260.30 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal is sourced from PubChem (CID 22853448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).