6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole

C16H13ClN6 — CID 6918191

IUPAC6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
SMILESCn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
InChIInChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3
InChIKeyXLMPPFTZALNBFS-UHFFFAOYSA-N
MW324.78 g/mol
LogP2.85
Rot. Bonds3

About 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole

6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole (PubChem CID 6918191) has the molecular formula C16H13ClN6 and a molecular weight of 324.78 g/mol. Its IUPAC name is 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole.

Molecular Properties

Compound Name6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
PubChem CID6918191
Molecular FormulaC16H13ClN6
Molecular Weight324.78 g/mol
Exact Mass324.09
IUPAC Name6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
SMILESCn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
InChIInChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3
InChIKeyXLMPPFTZALNBFS-UHFFFAOYSA-N
XLogP2.85
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole?
The IUPAC name of 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole (CID 6918191) is 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole.
What is the SMILES notation for 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole?
The canonical SMILES for 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole is Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21.
What is the InChIKey of 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole?
The InChIKey is XLMPPFTZALNBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3.
What are the key properties of 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole?
6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole has a molecular weight of 324.78 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole is sourced from PubChem (CID 6918191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).