4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

C24H31N5OS — CID 1170391

IUPAC4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCOc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31N5OS/c1-19-6-10-21(11-7-19)29-23(18-25-20-8-12-22(30-2)13-9-20)26-27-24(29)31-17-16-28-14-4-3-5-15-28/h6-13,25H,3-5,14-18H2,1-2H3
InChIKeyKMBNRTBTIZHUAM-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.77
Rot. Bonds9

About 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 1170391) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID1170391
Molecular FormulaC24H31N5OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC Name4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCOc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31N5OS/c1-19-6-10-21(11-7-19)29-23(18-25-20-8-12-22(30-2)13-9-20)26-27-24(29)31-17-16-28-14-4-3-5-15-28/h6-13,25H,3-5,14-18H2,1-2H3
InChIKeyKMBNRTBTIZHUAM-UHFFFAOYSA-N
XLogP4.77
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 1170391) is 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is KMBNRTBTIZHUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS/c1-19-6-10-21(11-7-19)29-23(18-25-20-8-12-22(30-2)13-9-20)26-27-24(29)31-17-16-28-14-4-3-5-15-28/h6-13,25H,3-5,14-18H2,1-2H3.
What are the key properties of 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 437.61 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 1170391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).