2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C18H16N4OS — CID 655666

IUPAC2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2O)n1CCc1ccccc1
InChIInChI=1S/C18H16N4OS/c19-11-13-24-18-21-20-17(15-8-4-5-9-16(15)23)22(18)12-10-14-6-2-1-3-7-14/h1-9,23H,10,12-13H2
InChIKeyAMUMENYCCWALTN-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.51
Rot. Bonds6

About 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 655666) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID655666
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2O)n1CCc1ccccc1
InChIInChI=1S/C18H16N4OS/c19-11-13-24-18-21-20-17(15-8-4-5-9-16(15)23)22(18)12-10-14-6-2-1-3-7-14/h1-9,23H,10,12-13H2
InChIKeyAMUMENYCCWALTN-UHFFFAOYSA-N
XLogP3.51
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,6-Dihydro-6-methylthiazolo(2,3-c)-1,2,4-triazol-3-yl)phenol
CID 355466
3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
N,N-diethyl-2-[[4-ethyl-5-(3-oxo-2-naphthalenylidene)-1H-1,2,4-triazol-3-yl]thio]acetamide
CID 645573
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
[5-(2-Hydroxy-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 653578
N-Cyclohexyl-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 856410
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276
2-({[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 2211994
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 4264330
2-{1-[2-(diethylamino)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}phenol
CID 1251433

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 655666) is 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2ccccc2O)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is AMUMENYCCWALTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c19-11-13-24-18-21-20-17(15-8-4-5-9-16(15)23)22(18)12-10-14-6-2-1-3-7-14/h1-9,23H,10,12-13H2.
What are the key properties of 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 655666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).