N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline

C20H31N5S — CID 3167163

IUPACN-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline
SMILESCCn1c(CNc2ccc(C)cc2C)nnc1SCCN1CCCCC1
InChIInChI=1S/C20H31N5S/c1-4-25-19(15-21-18-9-8-16(2)14-17(18)3)22-23-20(25)26-13-12-24-10-6-5-7-11-24/h8-9,14,21H,4-7,10-13,15H2,1-3H3
InChIKeyDTWFOBREESMDQJ-UHFFFAOYSA-N
MW373.57 g/mol
LogP4.10
Rot. Bonds8

About N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline

N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline (PubChem CID 3167163) has the molecular formula C20H31N5S and a molecular weight of 373.57 g/mol. Its IUPAC name is N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline
PubChem CID3167163
Molecular FormulaC20H31N5S
Molecular Weight373.57 g/mol
Exact Mass373.23
IUPAC NameN-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline
SMILESCCn1c(CNc2ccc(C)cc2C)nnc1SCCN1CCCCC1
InChIInChI=1S/C20H31N5S/c1-4-25-19(15-21-18-9-8-16(2)14-17(18)3)22-23-20(25)26-13-12-24-10-6-5-7-11-24/h8-9,14,21H,4-7,10-13,15H2,1-3H3
InChIKeyDTWFOBREESMDQJ-UHFFFAOYSA-N
XLogP4.10
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3529193
methyl 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865779
1-[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 1451484
N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995769
[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313191
1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 60536255
3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 865608
4-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 3170203
N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 93072002
2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945367
N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 25239072
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7727152

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline?
The IUPAC name of N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline (CID 3167163) is N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline.
What is the SMILES notation for N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline?
The canonical SMILES for N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline is CCn1c(CNc2ccc(C)cc2C)nnc1SCCN1CCCCC1.
What is the InChIKey of N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline?
The InChIKey is DTWFOBREESMDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S/c1-4-25-19(15-21-18-9-8-16(2)14-17(18)3)22-23-20(25)26-13-12-24-10-6-5-7-11-24/h8-9,14,21H,4-7,10-13,15H2,1-3H3.
What are the key properties of N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline?
N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline has a molecular weight of 373.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline is sourced from PubChem (CID 3167163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).