1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole

C14H13ClN6 — CID 118870124

IUPAC1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole
SMILESClc1ccc(-n2cc(Cn3ncnc3C3CC3)nn2)cc1
InChIInChI=1S/C14H13ClN6/c15-11-3-5-13(6-4-11)20-7-12(18-19-20)8-21-14(10-1-2-10)16-9-17-21/h3-7,9-10H,1-2,8H2
InChIKeyOETSVHHBHCIQTP-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.44
Rot. Bonds4

About 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole

1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole (PubChem CID 118870124) has the molecular formula C14H13ClN6 and a molecular weight of 300.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole
PubChem CID118870124
Molecular FormulaC14H13ClN6
Molecular Weight300.75 g/mol
Exact Mass300.09
IUPAC Name1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole
SMILESClc1ccc(-n2cc(Cn3ncnc3C3CC3)nn2)cc1
InChIInChI=1S/C14H13ClN6/c15-11-3-5-13(6-4-11)20-7-12(18-19-20)8-21-14(10-1-2-10)16-9-17-21/h3-7,9-10H,1-2,8H2
InChIKeyOETSVHHBHCIQTP-UHFFFAOYSA-N
XLogP2.44
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole (CID 118870124) is 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole is Clc1ccc(-n2cc(Cn3ncnc3C3CC3)nn2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole?
The InChIKey is OETSVHHBHCIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6/c15-11-3-5-13(6-4-11)20-7-12(18-19-20)8-21-14(10-1-2-10)16-9-17-21/h3-7,9-10H,1-2,8H2.
What are the key properties of 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole?
1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole has a molecular weight of 300.75 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(5-cyclopropyl-1,2,4-triazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).