3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine

C16H16FN5O2 — CID 56595557

IUPAC3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3ccccc3F)n2)cc1OC
InChIInChI=1S/C16H16FN5O2/c1-23-13-8-7-10(9-14(13)24-2)19-16-20-15(18)22(21-16)12-6-4-3-5-11(12)17/h3-9H,1-2H3,(H3,18,19,20,21)
InChIKeyRHGVZQUPOCRHGQ-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.75
Rot. Bonds5

About 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine

3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 56595557) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
PubChem CID56595557
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3ccccc3F)n2)cc1OC
InChIInChI=1S/C16H16FN5O2/c1-23-13-8-7-10(9-14(13)24-2)19-16-20-15(18)22(21-16)12-6-4-3-5-11(12)17/h3-9H,1-2H3,(H3,18,19,20,21)
InChIKeyRHGVZQUPOCRHGQ-UHFFFAOYSA-N
XLogP2.75
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethoxyphenyl)-5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16755845
N-(3,4-dimethoxyphenyl)-5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 16757449
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 16757450
1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 10427414
3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine
CID 56595430
4-[5-Amino-3-(3,4-dimethoxy-phenylamino)-[1,2,4]triazol-1-yl]-benzonitrile
CID 56595552
3-[5-Amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile
CID 56595553
1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595556
N-(3,4-dimethoxyphenyl)-N'-{1-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-3-yl}urea
CID 1297913
1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595555
N-(3,4-diethoxyphenyl)-2-[methyl-(1-phenyltetrazol-5-yl)amino]acetamide
CID 2549804
5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine
CID 118586274

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine (CID 56595557) is 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine is COc1ccc(Nc2nc(N)n(-c3ccccc3F)n2)cc1OC.
What is the InChIKey of 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is RHGVZQUPOCRHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2/c1-23-13-8-7-10(9-14(13)24-2)19-16-20-15(18)22(21-16)12-6-4-3-5-11(12)17/h3-9H,1-2H3,(H3,18,19,20,21).
What are the key properties of 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 329.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56595557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).