6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole

C16H13ClN6 — CID 5461963

IUPAC6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole
SMILES[11CH3]n1nnc2ccc(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/i1-1
InChIKeyXLMPPFTZALNBFS-BJUDXGSMSA-N
MW323.78 g/mol
LogP2.85
Rot. Bonds3

About 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole

6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole (PubChem CID 5461963) has the molecular formula C16H13ClN6 and a molecular weight of 323.78 g/mol. Its IUPAC name is 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole.

Molecular Properties

Compound Name6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole
PubChem CID5461963
Molecular FormulaC16H13ClN6
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole
SMILES[11CH3]n1nnc2ccc(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/i1-1
InChIKeyXLMPPFTZALNBFS-BJUDXGSMSA-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 ≤ 500323.78
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-(111C)methylbenzotriazole?
The IUPAC name of 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole (CID 5461963) is 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole.
What is the SMILES notation for 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole?
The canonical SMILES for 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole is [11CH3]n1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21.
What is the InChIKey of 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole?
The InChIKey is XLMPPFTZALNBFS-BJUDXGSMSA-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/i1-1.
What are the key properties of 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole?
6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole has a molecular weight of 323.78 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-(111C)methylbenzotriazole is sourced from PubChem (CID 5461963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).