4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole

C14H19N3O2 — CID 115394609

IUPAC4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(OC)cc(-c2nncn2C(C)(C)C)c1
InChIInChI=1S/C14H19N3O2/c1-14(2,3)17-9-15-16-13(17)10-6-11(18-4)8-12(7-10)19-5/h6-9H,1-5H3
InChIKeyCNMPELHCVLWNOH-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.72
Rot. Bonds3

About 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole

4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole (PubChem CID 115394609) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole
PubChem CID115394609
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(OC)cc(-c2nncn2C(C)(C)C)c1
InChIInChI=1S/C14H19N3O2/c1-14(2,3)17-9-15-16-13(17)10-6-11(18-4)8-12(7-10)19-5/h6-9H,1-5H3
InChIKeyCNMPELHCVLWNOH-UHFFFAOYSA-N
XLogP2.72
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 115393476
3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
CID 115394625
3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole
CID 115394412
3-chloro-4-(3,5-dimethoxyphenyl)-1,2,4-triazole
CID 63383430
phosphane;1,3,5-trimethoxybenzene
CID 175232895
1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183
4-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,2,4-triazole
CID 113300999
2-(3-methoxy-5-methylphenyl)-1,3,4-oxadiazole
CID 171373652
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
CID 115394576
6-bromo-3-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 84609703
2-tert-butyl-5-methoxy-7-methylazulene
CID 165372127
6-chloro-3-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 39080062

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole (CID 115394609) is 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole is COc1cc(OC)cc(-c2nncn2C(C)(C)C)c1.
What is the InChIKey of 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole?
The InChIKey is CNMPELHCVLWNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,3)17-9-15-16-13(17)10-6-11(18-4)8-12(7-10)19-5/h6-9H,1-5H3.
What are the key properties of 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole?
4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole has a molecular weight of 261.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 115394609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).