2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine

C18H19ClN4O3S — CID 23737837

IUPAC2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1cccc(CS(=O)(=O)c2nnc(CCN)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN4O3S/c1-26-16-4-2-3-13(11-16)12-27(24,25)18-22-21-17(9-10-20)23(18)15-7-5-14(19)6-8-15/h2-8,11H,9-10,12,20H2,1H3
InChIKeyHBSQLDUZAXXNNB-UHFFFAOYSA-N
MW406.90 g/mol
LogP2.40
Rot. Bonds7

About 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine

2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 23737837) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID23737837
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1cccc(CS(=O)(=O)c2nnc(CCN)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN4O3S/c1-26-16-4-2-3-13(11-16)12-27(24,25)18-22-21-17(9-10-20)23(18)15-7-5-14(19)6-8-15/h2-8,11H,9-10,12,20H2,1H3
InChIKeyHBSQLDUZAXXNNB-UHFFFAOYSA-N
XLogP2.40
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
CID 23854114
2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 23767691
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195040
6-[(4-chlorophenyl)methylsulfonyl]-N-[(3-methoxyphenyl)methyl]pyridazin-3-amine
CID 53073303
2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968346
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
1-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylsulfonyl]ethanol
CID 47562541
4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 2039727
2-[2-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82475232
2-(3-methoxyphenyl)ethanamine;tetrabromoplumbane
CID 175411262
2-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]ethanamine
CID 95469549

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine (CID 23737837) is 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine is COc1cccc(CS(=O)(=O)c2nnc(CCN)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is HBSQLDUZAXXNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-26-16-4-2-3-13(11-16)12-27(24,25)18-22-21-17(9-10-20)23(18)15-7-5-14(19)6-8-15/h2-8,11H,9-10,12,20H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine?
2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 406.90 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 23737837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).