3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine

C17H16N4O2S — CID 69421427

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCc1cccc(Nc2nc(SCc3ccc4c(c3)OCO4)n[nH]2)c1
InChIInChI=1S/C17H16N4O2S/c1-11-3-2-4-13(7-11)18-16-19-17(21-20-16)24-9-12-5-6-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H2,18,19,20,21)
InChIKeyNTBRNPANYRABIW-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.88
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 69421427) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID69421427
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCc1cccc(Nc2nc(SCc3ccc4c(c3)OCO4)n[nH]2)c1
InChIInChI=1S/C17H16N4O2S/c1-11-3-2-4-13(7-11)18-16-19-17(21-20-16)24-9-12-5-6-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H2,18,19,20,21)
InChIKeyNTBRNPANYRABIW-UHFFFAOYSA-N
XLogP3.88
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole
CID 166205590
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369096
N-[(Z)-furan-2-ylmethylideneamino]-3-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7939283
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112873104
N-(3-methoxyphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 10286474
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914076
N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69423312
3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939279
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3983625
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28996090

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine (CID 69421427) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine is Cc1cccc(Nc2nc(SCc3ccc4c(c3)OCO4)n[nH]2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is NTBRNPANYRABIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-3-2-4-13(7-11)18-16-19-17(21-20-16)24-9-12-5-6-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H2,18,19,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 340.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69421427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).