6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine

C22H19N3 — CID 135426031

IUPAC6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C)c2c1N=C(c1ccccc1)NN=C2c1ccccc1
InChIInChI=1S/C22H19N3/c1-15-13-14-16(2)20-19(15)21(17-9-5-3-6-10-17)24-25-22(23-20)18-11-7-4-8-12-18/h3-14H,1-2H3,(H,23,25)
InChIKeyMWXGNTJNXRFFRU-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.74
Rot. Bonds2

About 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine

6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine (PubChem CID 135426031) has the molecular formula C22H19N3 and a molecular weight of 325.42 g/mol. Its IUPAC name is 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine
PubChem CID135426031
Molecular FormulaC22H19N3
Molecular Weight325.42 g/mol
Exact Mass325.16
IUPAC Name6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C)c2c1N=C(c1ccccc1)NN=C2c1ccccc1
InChIInChI=1S/C22H19N3/c1-15-13-14-16(2)20-19(15)21(17-9-5-3-6-10-17)24-25-22(23-20)18-11-7-4-8-12-18/h3-14H,1-2H3,(H,23,25)
InChIKeyMWXGNTJNXRFFRU-UHFFFAOYSA-N
XLogP4.74
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-methyl-2-phenyl-3H-cyclopenta[d]pyrimidine
CID 91323157
1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine
CID 137225892
4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine
CID 137313587
5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
CID 135425612
7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine
CID 135425519
7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135408152
7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135426028
2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
CID 135403299
5,5-dimethyl-3,6-diphenyl-2H-1,2,4-triazine
CID 102265993
4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one
CID 71415240
2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine
CID 135425475
1,4-dimethyl-2-(2-methylphenyl)-3-phenylbenzene
CID 141155122

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine (CID 135426031) is 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine is Cc1ccc(C)c2c1N=C(c1ccccc1)NN=C2c1ccccc1.
What is the InChIKey of 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine?
The InChIKey is MWXGNTJNXRFFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3/c1-15-13-14-16(2)20-19(15)21(17-9-5-3-6-10-17)24-25-22(23-20)18-11-7-4-8-12-18/h3-14H,1-2H3,(H,23,25).
What are the key properties of 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine?
6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine has a molecular weight of 325.42 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135426031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).