1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole

C18H25N3 — CID 57249206

IUPAC1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole
SMILESCc1ccc(CC2CCC(C)(C)C2Cn2cncn2)cc1
InChIInChI=1S/C18H25N3/c1-14-4-6-15(7-5-14)10-16-8-9-18(2,3)17(16)11-21-13-19-12-20-21/h4-7,12-13,16-17H,8-11H2,1-3H3
InChIKeyNVYAVENJBZIPCL-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.88
Rot. Bonds4

About 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole

1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole (PubChem CID 57249206) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole
PubChem CID57249206
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole
SMILESCc1ccc(CC2CCC(C)(C)C2Cn2cncn2)cc1
InChIInChI=1S/C18H25N3/c1-14-4-6-15(7-5-14)10-16-8-9-18(2,3)17(16)11-21-13-19-12-20-21/h4-7,12-13,16-17H,8-11H2,1-3H3
InChIKeyNVYAVENJBZIPCL-UHFFFAOYSA-N
XLogP3.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole (CID 57249206) is 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole is Cc1ccc(CC2CCC(C)(C)C2Cn2cncn2)cc1.
What is the InChIKey of 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole?
The InChIKey is NVYAVENJBZIPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-14-4-6-15(7-5-14)10-16-8-9-18(2,3)17(16)11-21-13-19-12-20-21/h4-7,12-13,16-17H,8-11H2,1-3H3.
What are the key properties of 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole?
1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole has a molecular weight of 283.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 57249206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).