4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine

C22H20N4S — CID 55357059

IUPAC4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
SMILESCCn1c(SC(c2ccccc2)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C22H20N4S/c1-2-26-21(19-13-15-23-16-14-19)24-25-22(26)27-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,20H,2H2,1H3
InChIKeyZDHSWNCYSQTHPL-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.24
Rot. Bonds6

About 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine

4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine (PubChem CID 55357059) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
PubChem CID55357059
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
SMILESCCn1c(SC(c2ccccc2)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C22H20N4S/c1-2-26-21(19-13-15-23-16-14-19)24-25-22(26)27-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,20H,2H2,1H3
InChIKeyZDHSWNCYSQTHPL-UHFFFAOYSA-N
XLogP5.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine
CID 35794664
4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78606101
4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 7239968
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 126122361
N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 46675031
(NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine
CID 165437392
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739893
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
N'-[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8952763
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8536341

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine (CID 55357059) is 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine is CCn1c(SC(c2ccccc2)c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine?
The InChIKey is ZDHSWNCYSQTHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-2-26-21(19-13-15-23-16-14-19)24-25-22(26)27-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,20H,2H2,1H3.
What are the key properties of 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine?
4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine has a molecular weight of 372.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 55357059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).