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

C17H15ClN4O2S — CID 78763602

IUPAC3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(Cl)cc3c2OCOC3)nnc1-c1ccccc1
InChIInChI=1S/C17H15ClN4O2S/c18-14-6-12-8-23-10-24-15(12)13(7-14)9-25-17-21-20-16(22(17)19)11-4-2-1-3-5-11/h1-7H,8-10,19H2
InChIKeyMNWNQJHRITWMQC-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.47
Rot. Bonds4

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

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 78763602) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
PubChem CID78763602
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(Cl)cc3c2OCOC3)nnc1-c1ccccc1
InChIInChI=1S/C17H15ClN4O2S/c18-14-6-12-8-23-10-24-15(12)13(7-14)9-25-17-21-20-16(22(17)19)11-4-2-1-3-5-11/h1-7H,8-10,19H2
InChIKeyMNWNQJHRITWMQC-UHFFFAOYSA-N
XLogP3.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 7168878
[4-amino-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 38112425
4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 112774226
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 30764684
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 27041931
3-[4-(difluoromethoxy)phenyl]-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 24518792
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 7413735
4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 136685529

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (CID 78763602) is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is Nn1c(SCc2cc(Cl)cc3c2OCOC3)nnc1-c1ccccc1.
What is the InChIKey of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is MNWNQJHRITWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c18-14-6-12-8-23-10-24-15(12)13(7-14)9-25-17-21-20-16(22(17)19)11-4-2-1-3-5-11/h1-7H,8-10,19H2.
What are the key properties of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 374.85 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 78763602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).