6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole

C15H12ClN7 — CID 19981454

IUPAC6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole
SMILESCn1nnc2ccc(C(c3ccc(Cl)cc3)n3ncnn3)cc21
InChIInChI=1S/C15H12ClN7/c1-22-14-8-11(4-7-13(14)19-21-22)15(23-18-9-17-20-23)10-2-5-12(16)6-3-10/h2-9,15H,1H3
InChIKeySZYUTJOIUALLQJ-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.25
Rot. Bonds3

About 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole

6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole (PubChem CID 19981454) has the molecular formula C15H12ClN7 and a molecular weight of 325.76 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole
PubChem CID19981454
Molecular FormulaC15H12ClN7
Molecular Weight325.76 g/mol
Exact Mass325.08
IUPAC Name6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole
SMILESCn1nnc2ccc(C(c3ccc(Cl)cc3)n3ncnn3)cc21
InChIInChI=1S/C15H12ClN7/c1-22-14-8-11(4-7-13(14)19-21-22)15(23-18-9-17-20-23)10-2-5-12(16)6-3-10/h2-9,15H,1H3
InChIKeySZYUTJOIUALLQJ-UHFFFAOYSA-N
XLogP2.25
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole?
The IUPAC name of 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole (CID 19981454) is 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole.
What is the SMILES notation for 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole?
The canonical SMILES for 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole is Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3ncnn3)cc21.
What is the InChIKey of 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole?
The InChIKey is SZYUTJOIUALLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN7/c1-22-14-8-11(4-7-13(14)19-21-22)15(23-18-9-17-20-23)10-2-5-12(16)6-3-10/h2-9,15H,1H3.
What are the key properties of 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole?
6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole has a molecular weight of 325.76 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(tetrazol-2-yl)methyl]-1-methylbenzotriazole is sourced from PubChem (CID 19981454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).