3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine

C19H19ClN4O3S — CID 7413735

IUPAC3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(Cc2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)cc1
InChIInChI=1S/C19H19ClN4O3S/c1-25-16-4-2-12(3-5-16)6-17-22-23-19(24(17)21)28-10-14-8-15(20)7-13-9-26-11-27-18(13)14/h2-5,7-8H,6,9-11,21H2,1H3
InChIKeyOQVYUAMEPNYUDT-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.40
Rot. Bonds6

About 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine (PubChem CID 7413735) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
PubChem CID7413735
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(Cc2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)cc1
InChIInChI=1S/C19H19ClN4O3S/c1-25-16-4-2-12(3-5-16)6-17-22-23-19(24(17)21)28-10-14-8-15(20)7-13-9-26-11-27-18(13)14/h2-5,7-8H,6,9-11,21H2,1H3
InChIKeyOQVYUAMEPNYUDT-UHFFFAOYSA-N
XLogP3.40
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

[4-amino-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 38112425
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 112776227
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 4823916
3-[(4-methoxyphenyl)methyl]-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7413279
4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 112774226
3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 24521545
methyl 5-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7413654
3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4825282
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole
CID 47028193
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
CID 112776415
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759730

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine (CID 7413735) is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine is COc1ccc(Cc2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)cc1.
What is the InChIKey of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is OQVYUAMEPNYUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-25-16-4-2-12(3-5-16)6-17-22-23-19(24(17)21)28-10-14-8-15(20)7-13-9-26-11-27-18(13)14/h2-5,7-8H,6,9-11,21H2,1H3.
What are the key properties of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine?
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 418.91 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7413735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).