6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

C27H20ClN5 — CID 18974933

IUPAC6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2Cc1cccc2ccccc12
InChIInChI=1S/C27H20ClN5/c1-18-29-30-27-32(17-21-9-6-8-19-7-2-3-10-23(19)21)31-26(20-13-15-22(28)16-14-20)24-11-4-5-12-25(24)33(18)27/h2-16H,17H2,1H3
InChIKeyCIGXTHVLJKOZLT-UHFFFAOYSA-N
MW449.95 g/mol
LogP6.15
Rot. Bonds3

About 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (PubChem CID 18974933) has the molecular formula C27H20ClN5 and a molecular weight of 449.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
PubChem CID18974933
Molecular FormulaC27H20ClN5
Molecular Weight449.95 g/mol
Exact Mass449.14
IUPAC Name6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2Cc1cccc2ccccc12
InChIInChI=1S/C27H20ClN5/c1-18-29-30-27-32(17-21-9-6-8-19-7-2-3-10-23(19)21)31-26(20-13-15-22(28)16-14-20)24-11-4-5-12-25(24)33(18)27/h2-16H,17H2,1H3
InChIKeyCIGXTHVLJKOZLT-UHFFFAOYSA-N
XLogP6.15
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.95
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The IUPAC name of 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (CID 18974933) is 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The canonical SMILES for 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2Cc1cccc2ccccc12.
What is the InChIKey of 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The InChIKey is CIGXTHVLJKOZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5/c1-18-29-30-27-32(17-21-9-6-8-19-7-2-3-10-23(19)21)31-26(20-13-15-22(28)16-14-20)24-11-4-5-12-25(24)33(18)27/h2-16H,17H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine has a molecular weight of 449.95 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is sourced from PubChem (CID 18974933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).