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

C11H14N4O2S — CID 43248821

IUPAC3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CSc2n[nH]c(N)n2)cc1OC
InChIInChI=1S/C11H14N4O2S/c1-16-8-4-3-7(5-9(8)17-2)6-18-11-13-10(12)14-15-11/h3-5H,6H2,1-2H3,(H3,12,13,14,15)
InChIKeyIQAVAMGJXYHRJF-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.70
Rot. Bonds5

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

3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 43248821) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID43248821
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CSc2n[nH]c(N)n2)cc1OC
InChIInChI=1S/C11H14N4O2S/c1-16-8-4-3-7(5-9(8)17-2)6-18-11-13-10(12)14-15-11/h3-5H,6H2,1-2H3,(H3,12,13,14,15)
InChIKeyIQAVAMGJXYHRJF-UHFFFAOYSA-N
XLogP1.70
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 7704457
4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile
CID 122141849
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698612
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide
CID 20597401
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3374727
1,2-dimethoxy-4-(methylsulfanylmethyl)benzene
CID 12637716
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276482
3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 81150503
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
CID 8954102
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 8010165
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982417

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 43248821) is 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1ccc(CSc2n[nH]c(N)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is IQAVAMGJXYHRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-16-8-4-3-7(5-9(8)17-2)6-18-11-13-10(12)14-15-11/h3-5H,6H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 266.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 43248821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).