1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole

C15H13ClFN5 — CID 118870088

IUPAC1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole
SMILESFc1ccc(-n2cc(Cn3ccnc3C3CC3)nn2)cc1Cl
InChIInChI=1S/C15H13ClFN5/c16-13-7-12(3-4-14(13)17)22-9-11(19-20-22)8-21-6-5-18-15(21)10-1-2-10/h3-7,9-10H,1-2,8H2
InChIKeyLSZVDBKEFVBAEY-UHFFFAOYSA-N
MW317.76 g/mol
LogP3.18
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole

1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole (PubChem CID 118870088) has the molecular formula C15H13ClFN5 and a molecular weight of 317.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole
PubChem CID118870088
Molecular FormulaC15H13ClFN5
Molecular Weight317.76 g/mol
Exact Mass317.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole
SMILESFc1ccc(-n2cc(Cn3ccnc3C3CC3)nn2)cc1Cl
InChIInChI=1S/C15H13ClFN5/c16-13-7-12(3-4-14(13)17)22-9-11(19-20-22)8-21-6-5-18-15(21)10-1-2-10/h3-7,9-10H,1-2,8H2
InChIKeyLSZVDBKEFVBAEY-UHFFFAOYSA-N
XLogP3.18
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole (CID 118870088) is 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole is Fc1ccc(-n2cc(Cn3ccnc3C3CC3)nn2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole?
The InChIKey is LSZVDBKEFVBAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5/c16-13-7-12(3-4-14(13)17)22-9-11(19-20-22)8-21-6-5-18-15(21)10-1-2-10/h3-7,9-10H,1-2,8H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole?
1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole has a molecular weight of 317.76 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).