1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole

C22H21N3 — CID 142141206

IUPAC1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole
SMILESCc1ccccc1C(c1ccccc1)c1ccccc1.c1nc[nH]n1
InChIInChI=1S/C20H18.C2H3N3/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-3-2-5-4-1/h2-15,20H,1H3;1-2H,(H,3,4,5)
InChIKeyDMASXZSNGNKTQO-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.98
Rot. Bonds3

About 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole

1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole (PubChem CID 142141206) has the molecular formula C22H21N3 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole.

Molecular Properties

Compound Name1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole
PubChem CID142141206
Molecular FormulaC22H21N3
Molecular Weight327.43 g/mol
Exact Mass327.17
IUPAC Name1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole
SMILESCc1ccccc1C(c1ccccc1)c1ccccc1.c1nc[nH]n1
InChIInChI=1S/C20H18.C2H3N3/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-3-2-5-4-1/h2-15,20H,1H3;1-2H,(H,3,4,5)
InChIKeyDMASXZSNGNKTQO-UHFFFAOYSA-N
XLogP4.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole?
The IUPAC name of 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole (CID 142141206) is 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole.
What is the SMILES notation for 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole?
The canonical SMILES for 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole is Cc1ccccc1C(c1ccccc1)c1ccccc1.c1nc[nH]n1.
What is the InChIKey of 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole?
The InChIKey is DMASXZSNGNKTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18.C2H3N3/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-3-2-5-4-1/h2-15,20H,1H3;1-2H,(H,3,4,5).
What are the key properties of 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole?
1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole has a molecular weight of 327.43 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-2-methylbenzene;1H-1,2,4-triazole is sourced from PubChem (CID 142141206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).