4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane

C24H31N3 — CID 142840591

IUPAC4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane
SMILESCC.CCC(C)(c1ccc(C)cc1)c1nnc(-c2ccccc2)n1C1CC1
InChIInChI=1S/C22H25N3.C2H6/c1-4-22(3,18-12-10-16(2)11-13-18)21-24-23-20(25(21)19-14-15-19)17-8-6-5-7-9-17;1-2/h5-13,19H,4,14-15H2,1-3H3;1-2H3
InChIKeyHNAWCMBNZUXMMY-UHFFFAOYSA-N
MW361.53 g/mol
LogP6.33
Rot. Bonds5

About 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane

4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane (PubChem CID 142840591) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane
PubChem CID142840591
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane
SMILESCC.CCC(C)(c1ccc(C)cc1)c1nnc(-c2ccccc2)n1C1CC1
InChIInChI=1S/C22H25N3.C2H6/c1-4-22(3,18-12-10-16(2)11-13-18)21-24-23-20(25(21)19-14-15-19)17-8-6-5-7-9-17;1-2/h5-13,19H,4,14-15H2,1-3H3;1-2H3
InChIKeyHNAWCMBNZUXMMY-UHFFFAOYSA-N
XLogP6.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane?
The IUPAC name of 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane (CID 142840591) is 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane.
What is the SMILES notation for 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane?
The canonical SMILES for 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane is CC.CCC(C)(c1ccc(C)cc1)c1nnc(-c2ccccc2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane?
The InChIKey is HNAWCMBNZUXMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3.C2H6/c1-4-22(3,18-12-10-16(2)11-13-18)21-24-23-20(25(21)19-14-15-19)17-8-6-5-7-9-17;1-2/h5-13,19H,4,14-15H2,1-3H3;1-2H3.
What are the key properties of 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane?
4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane has a molecular weight of 361.53 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane is sourced from PubChem (CID 142840591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).