3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine

C19H23N5O4S — CID 1258480

IUPAC3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C19H23N5O4S/c1-27-16-8-4-14(5-9-16)12-20-18-22-19(24(23-18)29(3,25)26)21-13-15-6-10-17(28-2)11-7-15/h4-11H,12-13H2,1-3H3,(H2,20,21,22,23)
InChIKeyDYRWMCVXDPUZNP-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.33
Rot. Bonds9

About 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine

3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine (PubChem CID 1258480) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine
PubChem CID1258480
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C19H23N5O4S/c1-27-16-8-4-14(5-9-16)12-20-18-22-19(24(23-18)29(3,25)26)21-13-15-6-10-17(28-2)11-7-15/h4-11H,12-13H2,1-3H3,(H2,20,21,22,23)
InChIKeyDYRWMCVXDPUZNP-UHFFFAOYSA-N
XLogP2.33
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine (CID 1258480) is 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine is COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(S(C)(=O)=O)n2)cc1.
What is the InChIKey of 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine?
The InChIKey is DYRWMCVXDPUZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-27-16-8-4-14(5-9-16)12-20-18-22-19(24(23-18)29(3,25)26)21-13-15-6-10-17(28-2)11-7-15/h4-11H,12-13H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine?
3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine has a molecular weight of 417.49 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 1258480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).