3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine

C16H16N4 — CID 10801573

IUPAC3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1cccc(-c2nnc(-c3cccc(C)c3)n2N)c1
InChIInChI=1S/C16H16N4/c1-11-5-3-7-13(9-11)15-18-19-16(20(15)17)14-8-4-6-12(2)10-14/h3-10H,17H2,1-2H3
InChIKeyXBESQYLDQPSZDZ-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.94
Rot. Bonds2

About 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine

3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 10801573) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID10801573
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1cccc(-c2nnc(-c3cccc(C)c3)n2N)c1
InChIInChI=1S/C16H16N4/c1-11-5-3-7-13(9-11)15-18-19-16(20(15)17)14-8-4-6-12(2)10-14/h3-10H,17H2,1-2H3
InChIKeyXBESQYLDQPSZDZ-UHFFFAOYSA-N
XLogP2.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
5-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 9931685
4-Benzyl-5-phenyl-1,2,4-triazol-3-amine
CID 15563296
3,5-Diphenyl-4H-1,2,4-triazol-4-amine
CID 229821
4-Amino-3,5-dibenzyl-1,2,4-triazole
CID 96265
Mls003115328
CID 318161
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
3-(4-Butyl-2-methylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448649
5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 2147143
3-Phenyl-5-p-tolyl-S-triazole
CID 134528
4H-1,2,4-Triazol-4-amine, 3,5-bis(2-chlorophenyl)-
CID 826306

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine (CID 10801573) is 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine is Cc1cccc(-c2nnc(-c3cccc(C)c3)n2N)c1.
What is the InChIKey of 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is XBESQYLDQPSZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-11-5-3-7-13(9-11)15-18-19-16(20(15)17)14-8-4-6-12(2)10-14/h3-10H,17H2,1-2H3.
What are the key properties of 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine?
3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 264.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 10801573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).