4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole

C29H41N3 — CID 131974021

IUPAC4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole
SMILESCCCCCCc1ccccc1-n1c(-c2cccc(C(C)C)c2)nnc1C(C)(C)CCC
InChIInChI=1S/C29H41N3/c1-7-9-10-11-15-23-16-12-13-19-26(23)32-27(25-18-14-17-24(21-25)22(3)4)30-31-28(32)29(5,6)20-8-2/h12-14,16-19,21-22H,7-11,15,20H2,1-6H3
InChIKeyDGXJNERWDUBHME-UHFFFAOYSA-N
MW431.67 g/mol
LogP8.26
Rot. Bonds11

About 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole

4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole (PubChem CID 131974021) has the molecular formula C29H41N3 and a molecular weight of 431.67 g/mol. Its IUPAC name is 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole
PubChem CID131974021
Molecular FormulaC29H41N3
Molecular Weight431.67 g/mol
Exact Mass431.33
IUPAC Name4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole
SMILESCCCCCCc1ccccc1-n1c(-c2cccc(C(C)C)c2)nnc1C(C)(C)CCC
InChIInChI=1S/C29H41N3/c1-7-9-10-11-15-23-16-12-13-19-26(23)32-27(25-18-14-17-24(21-25)22(3)4)30-31-28(32)29(5,6)20-8-2/h12-14,16-19,21-22H,7-11,15,20H2,1-6H3
InChIKeyDGXJNERWDUBHME-UHFFFAOYSA-N
XLogP8.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole
CID 131973940
2-pentadecyl-5-propan-2-yl-1-tetradecylazulene
CID 19815745
3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole
CID 164927643
1-hexadecyl-5-propan-2-ylazulene
CID 19815774
1-heptadecyl-5-propan-2-ylazulene
CID 19996670
3-(2-methylhexan-2-yl)-4-(2-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenyl]-1,2,4-triazole
CID 164927645
3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole
CID 138719191
barium(2+);bis(2-decylphenolate)
CID 101292606
lithium 2-octylphenolate
CID 23700762
cadmium(2+);bis(2-undecylphenolate)
CID 101292618
cadmium(2+);bis(2-heptylphenolate)
CID 101292517
1-(4-octylphenyl)-5-propan-2-ylazulene
CID 19815733

Frequently Asked Questions

What is the IUPAC name of 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole (CID 131974021) is 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole is CCCCCCc1ccccc1-n1c(-c2cccc(C(C)C)c2)nnc1C(C)(C)CCC.
What is the InChIKey of 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole?
The InChIKey is DGXJNERWDUBHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3/c1-7-9-10-11-15-23-16-12-13-19-26(23)32-27(25-18-14-17-24(21-25)22(3)4)30-31-28(32)29(5,6)20-8-2/h12-14,16-19,21-22H,7-11,15,20H2,1-6H3.
What are the key properties of 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole?
4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole has a molecular weight of 431.67 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole is sourced from PubChem (CID 131974021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).