3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine

C17H14Cl2N4O2S — CID 7630602

IUPAC3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2N4O2S/c18-12-3-1-2-11(8-12)16-21-22-17(23(16)20)26-9-10-6-13(19)15-14(7-10)24-4-5-25-15/h1-3,6-8H,4-5,9,20H2
InChIKeyVGPGWLOPYHRLIP-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.03
Rot. Bonds4

About 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine (PubChem CID 7630602) has the molecular formula C17H14Cl2N4O2S and a molecular weight of 409.30 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
PubChem CID7630602
Molecular FormulaC17H14Cl2N4O2S
Molecular Weight409.30 g/mol
Exact Mass408.02
IUPAC Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2N4O2S/c18-12-3-1-2-11(8-12)16-21-22-17(23(16)20)26-9-10-6-13(19)15-14(7-10)24-4-5-25-15/h1-3,6-8H,4-5,9,20H2
InChIKeyVGPGWLOPYHRLIP-UHFFFAOYSA-N
XLogP4.03
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2590665
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7483735
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
3,5-bis(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 15499603
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole
CID 8799045
4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 33016041
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-cyclopentyltetrazole
CID 9467960
3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 78900982
3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 78882236

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine (CID 7630602) is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine is Nn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is VGPGWLOPYHRLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c18-12-3-1-2-11(8-12)16-21-22-17(23(16)20)26-9-10-6-13(19)15-14(7-10)24-4-5-25-15/h1-3,6-8H,4-5,9,20H2.
What are the key properties of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine?
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 409.30 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7630602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).