2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium

C18H21N4OS+ — CID 2077730

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H20N4OS/c23-13-11-19-12-14-24-18-21-20-17(15-7-3-1-4-8-15)22(18)16-9-5-2-6-10-16/h1-10,19,23H,11-14H2/p+1
InChIKeyCCLPZQULPYFFCQ-UHFFFAOYSA-O
MW341.46 g/mol
LogP1.58
Rot. Bonds8

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium (PubChem CID 2077730) has the molecular formula C18H21N4OS+ and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium
PubChem CID2077730
Molecular FormulaC18H21N4OS+
Molecular Weight341.46 g/mol
Exact Mass341.14
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H20N4OS/c23-13-11-19-12-14-24-18-21-20-17(15-7-3-1-4-8-15)22(18)16-9-5-2-6-10-16/h1-10,19,23H,11-14H2/p+1
InChIKeyCCLPZQULPYFFCQ-UHFFFAOYSA-O
XLogP1.58
TPSA67.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2476842
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78762972
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one
CID 18731461
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium (CID 2077730) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium is OCC[NH2+]CCSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium?
The InChIKey is CCLPZQULPYFFCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4OS/c23-13-11-19-12-14-24-18-21-20-17(15-7-3-1-4-8-15)22(18)16-9-5-2-6-10-16/h1-10,19,23H,11-14H2/p+1.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium has a molecular weight of 341.46 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 2077730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).