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

C14H20N4OS — CID 3228104

IUPAC4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCOCCSc1nnc(-c2ccc(N(C)C)cc2)n1C
InChIInChI=1S/C14H20N4OS/c1-17(2)12-7-5-11(6-8-12)13-15-16-14(18(13)3)20-10-9-19-4/h5-8H,9-10H2,1-4H3
InChIKeySEVMFGBZDHSBFM-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.29
Rot. Bonds6

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

4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline (PubChem CID 3228104) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
PubChem CID3228104
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCOCCSc1nnc(-c2ccc(N(C)C)cc2)n1C
InChIInChI=1S/C14H20N4OS/c1-17(2)12-7-5-11(6-8-12)13-15-16-14(18(13)3)20-10-9-19-4/h5-8H,9-10H2,1-4H3
InChIKeySEVMFGBZDHSBFM-UHFFFAOYSA-N
XLogP2.29
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17384096
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 134066076
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine
CID 27907937
3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole
CID 7435586
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid
CID 175428005
2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17264813
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518603
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline (CID 3228104) is 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline is COCCSc1nnc(-c2ccc(N(C)C)cc2)n1C.
What is the InChIKey of 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The InChIKey is SEVMFGBZDHSBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-17(2)12-7-5-11(6-8-12)13-15-16-14(18(13)3)20-10-9-19-4/h5-8H,9-10H2,1-4H3.
What are the key properties of 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline has a molecular weight of 292.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 3228104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).