4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole

C16H18ClN5 — CID 118870108

IUPAC4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole
SMILESCCCCc1nccn1Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C16H18ClN5/c1-2-3-4-16-18-9-10-21(16)11-14-12-22(20-19-14)15-7-5-13(17)6-8-15/h5-10,12H,2-4,11H2,1H3
InChIKeyCEAOOXKEMXDLAB-UHFFFAOYSA-N
MW315.81 g/mol
LogP3.51
Rot. Bonds6

About 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole

4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole (PubChem CID 118870108) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole.

Molecular Properties

Compound Name4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole
PubChem CID118870108
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole
SMILESCCCCc1nccn1Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C16H18ClN5/c1-2-3-4-16-18-9-10-21(16)11-14-12-22(20-19-14)15-7-5-13(17)6-8-15/h5-10,12H,2-4,11H2,1H3
InChIKeyCEAOOXKEMXDLAB-UHFFFAOYSA-N
XLogP3.51
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole?
The IUPAC name of 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole (CID 118870108) is 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole.
What is the SMILES notation for 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole?
The canonical SMILES for 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole is CCCCc1nccn1Cc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole?
The InChIKey is CEAOOXKEMXDLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5/c1-2-3-4-16-18-9-10-21(16)11-14-12-22(20-19-14)15-7-5-13(17)6-8-15/h5-10,12H,2-4,11H2,1H3.
What are the key properties of 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole?
4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole has a molecular weight of 315.81 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylimidazol-1-yl)methyl]-1-(4-chlorophenyl)triazole is sourced from PubChem (CID 118870108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).