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

C20H24N4O3S — CID 23767691

IUPAC2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1cccc(CS(=O)(=O)c2nnc(CCN)n2Cc2ccc(C)cc2)c1
InChIInChI=1S/C20H24N4O3S/c1-15-6-8-16(9-7-15)13-24-19(10-11-21)22-23-20(24)28(25,26)14-17-4-3-5-18(12-17)27-2/h3-9,12H,10-11,13-14,21H2,1-2H3
InChIKeyQEVMBKVJWMCGEK-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.12
Rot. Bonds8

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

2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 23767691) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID23767691
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1cccc(CS(=O)(=O)c2nnc(CCN)n2Cc2ccc(C)cc2)c1
InChIInChI=1S/C20H24N4O3S/c1-15-6-8-16(9-7-15)13-24-19(10-11-21)22-23-20(24)28(25,26)14-17-4-3-5-18(12-17)27-2/h3-9,12H,10-11,13-14,21H2,1-2H3
InChIKeyQEVMBKVJWMCGEK-UHFFFAOYSA-N
XLogP2.12
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
CID 23737837
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
CID 23854114
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195040
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole
CID 23936395
2-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)propan-1-amine
CID 62503999
2-(3-methoxyphenyl)-N-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]acetamide
CID 53020568
2-[2-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82475232
2-(3-methoxyphenyl)ethanamine;tetrabromoplumbane
CID 175411262

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine (CID 23767691) is 2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine is COc1cccc(CS(=O)(=O)c2nnc(CCN)n2Cc2ccc(C)cc2)c1.
What is the InChIKey of 2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is QEVMBKVJWMCGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-15-6-8-16(9-7-15)13-24-19(10-11-21)22-23-20(24)28(25,26)14-17-4-3-5-18(12-17)27-2/h3-9,12H,10-11,13-14,21H2,1-2H3.
What are the key properties of 2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 400.50 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 23767691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).