(R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine

C13H15N7 — CID 97287891

IUPAC(R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc([C@@H](N)c2n[nH]c(Cn3cncn3)n2)cc1
InChIInChI=1S/C13H15N7/c1-9-2-4-10(5-3-9)12(14)13-17-11(18-19-13)6-20-8-15-7-16-20/h2-5,7-8,12H,6,14H2,1H3,(H,17,18,19)/t12-/m1/s1
InChIKeyLKMAZECZIYHXCW-GFCCVEGCSA-N
MW269.31 g/mol
LogP0.80
Rot. Bonds4

About (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine

(R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 97287891) has the molecular formula C13H15N7 and a molecular weight of 269.31 g/mol. Its IUPAC name is (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name(R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID97287891
Molecular FormulaC13H15N7
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name(R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc([C@@H](N)c2n[nH]c(Cn3cncn3)n2)cc1
InChIInChI=1S/C13H15N7/c1-9-2-4-10(5-3-9)12(14)13-17-11(18-19-13)6-20-8-15-7-16-20/h2-5,7-8,12H,6,14H2,1H3,(H,17,18,19)/t12-/m1/s1
InChIKeyLKMAZECZIYHXCW-GFCCVEGCSA-N
XLogP0.80
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

(S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287763
(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine
CID 97287121
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 2766531
1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine
CID 171661508
(R)-(4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287536
1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine
CID 16791867
(1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 97288422
[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethanamine;hydrochloride
CID 91640314
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride
CID 23315452
5-(2-methylpropyl)-3-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
CID 95122791

Frequently Asked Questions

What is the IUPAC name of (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine (CID 97287891) is (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine is Cc1ccc([C@@H](N)c2n[nH]c(Cn3cncn3)n2)cc1.
What is the InChIKey of (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is LKMAZECZIYHXCW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15N7/c1-9-2-4-10(5-3-9)12(14)13-17-11(18-19-13)6-20-8-15-7-16-20/h2-5,7-8,12H,6,14H2,1H3,(H,17,18,19)/t12-/m1/s1.
What are the key properties of (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine?
(R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 269.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 97287891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).