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

C13H14N4O2S — CID 653578

IUPAC2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOCCn1c(SCC#N)nnc1-c1ccccc1O
InChIInChI=1S/C13H14N4O2S/c1-19-8-7-17-12(10-4-2-3-5-11(10)18)15-16-13(17)20-9-6-14/h2-5,18H,7-9H2,1H3
InChIKeyBBZOITZJWQXJBH-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.91
Rot. Bonds6

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

2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 653578) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID653578
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOCCn1c(SCC#N)nnc1-c1ccccc1O
InChIInChI=1S/C13H14N4O2S/c1-19-8-7-17-12(10-4-2-3-5-11(10)18)15-16-13(17)20-9-6-14/h2-5,18H,7-9H2,1H3
InChIKeyBBZOITZJWQXJBH-UHFFFAOYSA-N
XLogP1.91
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
Methyl 2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]phenyl ether
CID 1435196
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
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
[4-(2-Methoxy-ethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 3170157
[4-Ethyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 865720
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649373
4-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 649850
2-{[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 645077

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 653578) is 2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COCCn1c(SCC#N)nnc1-c1ccccc1O.
What is the InChIKey of 2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is BBZOITZJWQXJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-19-8-7-17-12(10-4-2-3-5-11(10)18)15-16-13(17)20-9-6-14/h2-5,18H,7-9H2,1H3.
What are the key properties of 2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 290.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 653578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).