2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol

C21H19N3OS — CID 2812942

IUPAC2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
SMILESCn1c(SCC(O)c2ccccc2)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H19N3OS/c1-24-20(18-12-11-15-7-5-6-10-17(15)13-18)22-23-21(24)26-14-19(25)16-8-3-2-4-9-16/h2-13,19,25H,14H2,1H3
InChIKeyQXHJNIHRJKFPMQ-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.46
Rot. Bonds5

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

2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol (PubChem CID 2812942) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
PubChem CID2812942
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
SMILESCn1c(SCC(O)c2ccccc2)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H19N3OS/c1-24-20(18-12-11-15-7-5-6-10-17(15)13-18)22-23-21(24)26-14-19(25)16-8-3-2-4-9-16/h2-13,19,25H,14H2,1H3
InChIKeyQXHJNIHRJKFPMQ-UHFFFAOYSA-N
XLogP4.46
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884576
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2811826
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 111629924
4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
CID 2811839
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 110879295
1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883435
2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride
CID 154908685
(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 26486553
1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884756
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2811833

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
The IUPAC name of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol (CID 2812942) is 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol.
What is the SMILES notation for 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
The canonical SMILES for 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol is Cn1c(SCC(O)c2ccccc2)nnc1-c1ccc2ccccc2c1.
What is the InChIKey of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
The InChIKey is QXHJNIHRJKFPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-24-20(18-12-11-15-7-5-6-10-17(15)13-18)22-23-21(24)26-14-19(25)16-8-3-2-4-9-16/h2-13,19,25H,14H2,1H3.
What are the key properties of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol has a molecular weight of 361.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol is sourced from PubChem (CID 2812942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).