2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol

C18H19N3OS — CID 4264330

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
SMILESCCn1c(SCC(O)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-2-21-17(15-11-7-4-8-12-15)19-20-18(21)23-13-16(22)14-9-5-3-6-10-14/h3-12,16,22H,2,13H2,1H3
InChIKeySRSFTQNGSYVOHK-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.79
Rot. Bonds6

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol (PubChem CID 4264330) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
PubChem CID4264330
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
SMILESCCn1c(SCC(O)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-2-21-17(15-11-7-4-8-12-15)19-20-18(21)23-13-16(22)14-9-5-3-6-10-14/h3-12,16,22H,2,13H2,1H3
InChIKeySRSFTQNGSYVOHK-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 9986992
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
2-{[4-methyl-5-(2-naphthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenyl-1-ethanol
CID 2812942
2-{[4-methyl-5-(2-naphthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylphenyl)-1-ethanol
CID 2812944
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649373
2-[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid ethyl ester
CID 654779
[4-Benzyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 647636
2-({[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 952027
methyl 2-(4-benzyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-ylthio)acetate
CID 1374428
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 3168998
[5-(2-Hydroxy-phenyl)-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 655666
2-[5-Methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol
CID 863600

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol (CID 4264330) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol is CCn1c(SCC(O)c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
The InChIKey is SRSFTQNGSYVOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-2-21-17(15-11-7-4-8-12-15)19-20-18(21)23-13-16(22)14-9-5-3-6-10-14/h3-12,16,22H,2,13H2,1H3.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol has a molecular weight of 325.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol is sourced from PubChem (CID 4264330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).