3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole

C25H27N5 — CID 166388210

IUPAC3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole
SMILESCCn1nc(-c2nc(Cc3ccccc3)nn2Cc2ccc(C)cc2)cc1C1CC1
InChIInChI=1S/C25H27N5/c1-3-29-23(21-13-14-21)16-22(27-29)25-26-24(15-19-7-5-4-6-8-19)28-30(25)17-20-11-9-18(2)10-12-20/h4-12,16,21H,3,13-15,17H2,1-2H3
InChIKeyYMEWHWIMQYMWOI-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.99
Rot. Bonds7

About 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole

3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole (PubChem CID 166388210) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole
PubChem CID166388210
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole
SMILESCCn1nc(-c2nc(Cc3ccccc3)nn2Cc2ccc(C)cc2)cc1C1CC1
InChIInChI=1S/C25H27N5/c1-3-29-23(21-13-14-21)16-22(27-29)25-26-24(15-19-7-5-4-6-8-19)28-30(25)17-20-11-9-18(2)10-12-20/h4-12,16,21H,3,13-15,17H2,1-2H3
InChIKeyYMEWHWIMQYMWOI-UHFFFAOYSA-N
XLogP4.99
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole (CID 166388210) is 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole is CCn1nc(-c2nc(Cc3ccccc3)nn2Cc2ccc(C)cc2)cc1C1CC1.
What is the InChIKey of 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole?
The InChIKey is YMEWHWIMQYMWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c1-3-29-23(21-13-14-21)16-22(27-29)25-26-24(15-19-7-5-4-6-8-19)28-30(25)17-20-11-9-18(2)10-12-20/h4-12,16,21H,3,13-15,17H2,1-2H3.
What are the key properties of 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole?
3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole has a molecular weight of 397.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(5-cyclopropyl-1-ethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 166388210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).