3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

C22H32ClN5OS — CID 645075

IUPAC3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCc1ccc(NCc2nnc(SCCN3CCCCC3)n2CC2CCCO2)cc1Cl
InChIInChI=1S/C22H32ClN5OS/c1-17-7-8-18(14-20(17)23)24-15-21-25-26-22(28(21)16-19-6-5-12-29-19)30-13-11-27-9-3-2-4-10-27/h7-8,14,19,24H,2-6,9-13,15-16H2,1H3
InChIKeyVSZKNDSIXWTSPI-UHFFFAOYSA-N
MW450.05 g/mol
LogP4.61
Rot. Bonds9

About 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 645075) has the molecular formula C22H32ClN5OS and a molecular weight of 450.05 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID645075
Molecular FormulaC22H32ClN5OS
Molecular Weight450.05 g/mol
Exact Mass449.20
IUPAC Name3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCc1ccc(NCc2nnc(SCCN3CCCCC3)n2CC2CCCO2)cc1Cl
InChIInChI=1S/C22H32ClN5OS/c1-17-7-8-18(14-20(17)23)24-15-21-25-26-22(28(21)16-19-6-5-12-29-19)30-13-11-27-9-3-2-4-10-27/h7-8,14,19,24H,2-6,9-13,15-16H2,1H3
InChIKeyVSZKNDSIXWTSPI-UHFFFAOYSA-N
XLogP4.61
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.05
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 645075) is 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is Cc1ccc(NCc2nnc(SCCN3CCCCC3)n2CC2CCCO2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is VSZKNDSIXWTSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5OS/c1-17-7-8-18(14-20(17)23)24-15-21-25-26-22(28(21)16-19-6-5-12-29-19)30-13-11-27-9-3-2-4-10-27/h7-8,14,19,24H,2-6,9-13,15-16H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 450.05 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 645075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).