N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine

C17H16Cl2N4O3S — CID 90391496

IUPACN-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cn2nc(S(C)(=O)=O)nc2Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N4O3S/c1-26-15-5-3-11(4-6-15)10-23-16(21-17(22-23)27(2,24)25)20-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyVPEONYIBQASSQA-UHFFFAOYSA-N
MW427.31 g/mol
LogP3.79
Rot. Bonds6

About N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine

N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine (PubChem CID 90391496) has the molecular formula C17H16Cl2N4O3S and a molecular weight of 427.31 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine
PubChem CID90391496
Molecular FormulaC17H16Cl2N4O3S
Molecular Weight427.31 g/mol
Exact Mass426.03
IUPAC NameN-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cn2nc(S(C)(=O)=O)nc2Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N4O3S/c1-26-15-5-3-11(4-6-15)10-23-16(21-17(22-23)27(2,24)25)20-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyVPEONYIBQASSQA-UHFFFAOYSA-N
XLogP3.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine (CID 90391496) is N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine is COc1ccc(Cn2nc(S(C)(=O)=O)nc2Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine?
The InChIKey is VPEONYIBQASSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3S/c1-26-15-5-3-11(4-6-15)10-23-16(21-17(22-23)27(2,24)25)20-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H,20,21,22).
What are the key properties of N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine?
N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine has a molecular weight of 427.31 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 90391496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).