3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C20H20N6O2S — CID 9380961

IUPAC3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)n2N)c(OC)c1
InChIInChI=1S/C20H20N6O2S/c1-27-16-8-9-17(18(12-16)28-2)19-23-24-20(26(19)21)29-13-14-4-6-15(7-5-14)25-11-3-10-22-25/h3-12H,13,21H2,1-2H3
InChIKeyAIMVMFNNKCSGPV-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.15
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 9380961) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID9380961
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)n2N)c(OC)c1
InChIInChI=1S/C20H20N6O2S/c1-27-16-8-9-17(18(12-16)28-2)19-23-24-20(26(19)21)29-13-14-4-6-15(7-5-14)25-11-3-10-22-25/h3-12H,13,21H2,1-2H3
InChIKeyAIMVMFNNKCSGPV-UHFFFAOYSA-N
XLogP3.15
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954
3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718851
2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 8851601
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 39949474
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
methyl 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2705842
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3516146
2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8647614
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine
CID 933520

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 9380961) is 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)n2N)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is AIMVMFNNKCSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-27-16-8-9-17(18(12-16)28-2)19-23-24-20(26(19)21)29-13-14-4-6-15(7-5-14)25-11-3-10-22-25/h3-12H,13,21H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 408.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 9380961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).