4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline

C20H24N4OS — CID 3167102

IUPAC4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCOc1ccc(NCc2nnc(SCC)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N4OS/c1-4-25-18-12-8-16(9-13-18)21-14-19-22-23-20(26-5-2)24(19)17-10-6-15(3)7-11-17/h6-13,21H,4-5,14H2,1-3H3
InChIKeyLHBXWTNPWLNHKU-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.70
Rot. Bonds8

About 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline

4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 3167102) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID3167102
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCOc1ccc(NCc2nnc(SCC)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N4OS/c1-4-25-18-12-8-16(9-13-18)21-14-19-22-23-20(26-5-2)24(19)17-10-6-15(3)7-11-17/h6-13,21H,4-5,14H2,1-3H3
InChIKeyLHBXWTNPWLNHKU-UHFFFAOYSA-N
XLogP4.70
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167100
propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3711824
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143158
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1374924
ethyl 2-[[4-(3-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1136248
N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
CID 17386433
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 652793
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 3933903
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 3167102) is 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline is CCOc1ccc(NCc2nnc(SCC)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is LHBXWTNPWLNHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-4-25-18-12-8-16(9-13-18)21-14-19-22-23-20(26-5-2)24(19)17-10-6-15(3)7-11-17/h6-13,21H,4-5,14H2,1-3H3.
What are the key properties of 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 368.51 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 3167102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).