5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole

C18H23N5 — CID 166388189

IUPAC5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole
SMILESCCCn1nc(-c2ccn(C)n2)nc1Cc1cc(C)ccc1C
InChIInChI=1S/C18H23N5/c1-5-9-23-17(12-15-11-13(2)6-7-14(15)3)19-18(21-23)16-8-10-22(4)20-16/h6-8,10-11H,5,9,12H2,1-4H3
InChIKeyUJTMIZUPDIFWMX-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.30
Rot. Bonds5

About 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole

5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole (PubChem CID 166388189) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole
PubChem CID166388189
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole
SMILESCCCn1nc(-c2ccn(C)n2)nc1Cc1cc(C)ccc1C
InChIInChI=1S/C18H23N5/c1-5-9-23-17(12-15-11-13(2)6-7-14(15)3)19-18(21-23)16-8-10-22(4)20-16/h6-8,10-11H,5,9,12H2,1-4H3
InChIKeyUJTMIZUPDIFWMX-UHFFFAOYSA-N
XLogP3.30
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole (CID 166388189) is 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole is CCCn1nc(-c2ccn(C)n2)nc1Cc1cc(C)ccc1C.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole?
The InChIKey is UJTMIZUPDIFWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-5-9-23-17(12-15-11-13(2)6-7-14(15)3)19-18(21-23)16-8-10-22(4)20-16/h6-8,10-11H,5,9,12H2,1-4H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole?
5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole has a molecular weight of 309.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methyl]-3-(1-methylpyrazol-3-yl)-1-propyl-1,2,4-triazole is sourced from PubChem (CID 166388189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).