5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole

C20H27N5O2 — CID 138385787

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole
SMILESCCCCCc1nc(Cc2ccc(OC)c(OC)c2)n(-c2ccnn2C)n1
InChIInChI=1S/C20H27N5O2/c1-5-6-7-8-18-22-19(25(23-18)20-11-12-21-24(20)2)14-15-9-10-16(26-3)17(13-15)27-4/h9-13H,5-8,14H2,1-4H3
InChIKeyZZVNMBLSUZYICT-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.34
Rot. Bonds9

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

5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole (PubChem CID 138385787) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole
PubChem CID138385787
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole
SMILESCCCCCc1nc(Cc2ccc(OC)c(OC)c2)n(-c2ccnn2C)n1
InChIInChI=1S/C20H27N5O2/c1-5-6-7-8-18-22-19(25(23-18)20-11-12-21-24(20)2)14-15-9-10-16(26-3)17(13-15)27-4/h9-13H,5-8,14H2,1-4H3
InChIKeyZZVNMBLSUZYICT-UHFFFAOYSA-N
XLogP3.34
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
CID 18878488
2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole
CID 18878494
5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
CID 56962741
5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
CID 56962739
5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole
CID 53374537
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine
CID 71548429
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
CID 115394576
1-[4-methoxy-3-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]-N-methylmethanamine
CID 102999612
2-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)ethanone
CID 63960954
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605256
2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
CID 178159435

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole (CID 138385787) is 5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole is CCCCCc1nc(Cc2ccc(OC)c(OC)c2)n(-c2ccnn2C)n1.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole?
The InChIKey is ZZVNMBLSUZYICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-5-6-7-8-18-22-19(25(23-18)20-11-12-21-24(20)2)14-15-9-10-16(26-3)17(13-15)27-4/h9-13H,5-8,14H2,1-4H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole?
5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole has a molecular weight of 369.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole is sourced from PubChem (CID 138385787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).