3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine

C19H21ClN4S — CID 134093729

IUPAC3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C19H21ClN4S/c1-23(2)12-7-13-25-19-22-21-18(15-8-6-9-16(20)14-15)24(19)17-10-4-3-5-11-17/h3-6,8-11,14H,7,12-13H2,1-2H3
InChIKeyTXYFMKXNCOTIJE-UHFFFAOYSA-N
MW372.93 g/mol
LogP4.63
Rot. Bonds7

About 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine

3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine (PubChem CID 134093729) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine
PubChem CID134093729
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC Name3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C19H21ClN4S/c1-23(2)12-7-13-25-19-22-21-18(15-8-6-9-16(20)14-15)24(19)17-10-4-3-5-11-17/h3-6,8-11,14H,7,12-13H2,1-2H3
InChIKeyTXYFMKXNCOTIJE-UHFFFAOYSA-N
XLogP4.63
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1260065
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
N,N-dimethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763535
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033469
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide
CID 99824894
3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 52633740
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine (CID 134093729) is 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine is CN(C)CCCSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1.
What is the InChIKey of 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine?
The InChIKey is TXYFMKXNCOTIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4S/c1-23(2)12-7-13-25-19-22-21-18(15-8-6-9-16(20)14-15)24(19)17-10-4-3-5-11-17/h3-6,8-11,14H,7,12-13H2,1-2H3.
What are the key properties of 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine?
3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine has a molecular weight of 372.93 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 134093729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).