[1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine

C21H30N12 — CID 172508919

IUPAC[1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine
SMILESCc1c(Cn2cc(CN)nn2)c(C)c(Cn2cc(CN)nn2)c(C)c1Cn1cc(CN)nn1
InChIInChI=1S/C21H30N12/c1-13-19(10-31-7-16(4-22)25-28-31)14(2)21(12-33-9-18(6-24)27-30-33)15(3)20(13)11-32-8-17(5-23)26-29-32/h7-9H,4-6,10-12,22-24H2,1-3H3
InChIKeyHYFHEBFXAVAKSQ-UHFFFAOYSA-N
MW450.56 g/mol
LogP-0.09
Rot. Bonds9

About [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine

[1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine (PubChem CID 172508919) has the molecular formula C21H30N12 and a molecular weight of 450.56 g/mol. Its IUPAC name is [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine
PubChem CID172508919
Molecular FormulaC21H30N12
Molecular Weight450.56 g/mol
Exact Mass450.27
IUPAC Name[1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine
SMILESCc1c(Cn2cc(CN)nn2)c(C)c(Cn2cc(CN)nn2)c(C)c1Cn1cc(CN)nn1
InChIInChI=1S/C21H30N12/c1-13-19(10-31-7-16(4-22)25-28-31)14(2)21(12-33-9-18(6-24)27-30-33)15(3)20(13)11-32-8-17(5-23)26-29-32/h7-9H,4-6,10-12,22-24H2,1-3H3
InChIKeyHYFHEBFXAVAKSQ-UHFFFAOYSA-N
XLogP-0.09
TPSA170.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine with MolForge

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Related Compounds

[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]methanamine
CID 62055899
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanamine
CID 114933213
[1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine
CID 82204215
[1-(2-fluoroethyl)triazol-4-yl]methanamine
CID 80694161
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116641942
2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine
CID 101168096
2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
CID 116641837
[1-(pyrazin-2-ylmethyl)triazol-4-yl]methanamine
CID 62054119
2-[4-(aminomethyl)triazol-1-yl]-N-methylethanamine
CID 115460281
[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]triazol-4-yl]methanamine
CID 113313955
2-[4-(aminomethyl)triazol-1-yl]-N-ethylethanamine
CID 115460282

Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine (CID 172508919) is [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine is Cc1c(Cn2cc(CN)nn2)c(C)c(Cn2cc(CN)nn2)c(C)c1Cn1cc(CN)nn1.
What is the InChIKey of [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine?
The InChIKey is HYFHEBFXAVAKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N12/c1-13-19(10-31-7-16(4-22)25-28-31)14(2)21(12-33-9-18(6-24)27-30-33)15(3)20(13)11-32-8-17(5-23)26-29-32/h7-9H,4-6,10-12,22-24H2,1-3H3.
What are the key properties of [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine?
[1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine has a molecular weight of 450.56 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 172508919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).