1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole

C19H18F3N3O4 — CID 139062664

IUPAC1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole
SMILESCOc1ccc(-c2nnn(-c3ccc(OC)c(OC)c3)c2C(F)(F)F)cc1OC
InChIInChI=1S/C19H18F3N3O4/c1-26-13-7-5-11(9-15(13)28-3)17-18(19(20,21)22)25(24-23-17)12-6-8-14(27-2)16(10-12)29-4/h5-10H,1-4H3
InChIKeySLFSGUUWPJVJIE-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.99
Rot. Bonds6

About 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole

1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole (PubChem CID 139062664) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole
PubChem CID139062664
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole
SMILESCOc1ccc(-c2nnn(-c3ccc(OC)c(OC)c3)c2C(F)(F)F)cc1OC
InChIInChI=1S/C19H18F3N3O4/c1-26-13-7-5-11(9-15(13)28-3)17-18(19(20,21)22)25(24-23-17)12-6-8-14(27-2)16(10-12)29-4/h5-10H,1-4H3
InChIKeySLFSGUUWPJVJIE-UHFFFAOYSA-N
XLogP3.99
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]triazol-4-amine
CID 2053193
1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole
CID 10947253
4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine
CID 160527131
3-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3887589
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine
CID 7183538
4,5-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-imidazole
CID 154287281
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11667722
CID 59526706
CID 59526706
4-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 100561206
5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 18592225

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole?
The IUPAC name of 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole (CID 139062664) is 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole?
The canonical SMILES for 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole is COc1ccc(-c2nnn(-c3ccc(OC)c(OC)c3)c2C(F)(F)F)cc1OC.
What is the InChIKey of 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole?
The InChIKey is SLFSGUUWPJVJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-26-13-7-5-11(9-15(13)28-3)17-18(19(20,21)22)25(24-23-17)12-6-8-14(27-2)16(10-12)29-4/h5-10H,1-4H3.
What are the key properties of 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole?
1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole has a molecular weight of 409.36 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole is sourced from PubChem (CID 139062664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).