3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C18H19ClN4O2S — CID 7483735

IUPAC3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(C)c(CSc2nnc(-c3cccc(Cl)c3)n2N)cc1OC
InChIInChI=1S/C18H19ClN4O2S/c1-11-7-15(24-2)16(25-3)9-13(11)10-26-18-22-21-17(23(18)20)12-5-4-6-14(19)8-12/h4-9H,10,20H2,1-3H3
InChIKeyOLFBNYNETDZPKZ-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.93
Rot. Bonds6

About 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7483735) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7483735
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(C)c(CSc2nnc(-c3cccc(Cl)c3)n2N)cc1OC
InChIInChI=1S/C18H19ClN4O2S/c1-11-7-15(24-2)16(25-3)9-13(11)10-26-18-22-21-17(23(18)20)12-5-4-6-14(19)8-12/h4-9H,10,20H2,1-3H3
InChIKeyOLFBNYNETDZPKZ-UHFFFAOYSA-N
XLogP3.93
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989777
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
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-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 2473006
3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 78865754
3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 78900982
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2575960
3,5-bis(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 15499603
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 7483735) is 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1cc(C)c(CSc2nnc(-c3cccc(Cl)c3)n2N)cc1OC.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is OLFBNYNETDZPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-11-7-15(24-2)16(25-3)9-13(11)10-26-18-22-21-17(23(18)20)12-5-4-6-14(19)8-12/h4-9H,10,20H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 390.90 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7483735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).