2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile

C18H13N5OS — CID 155814310

IUPAC2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(CSc2nc3ccccc3o2)nn1
InChIInChI=1S/C18H13N5OS/c19-9-13-5-1-2-6-14(13)10-23-11-15(21-22-23)12-25-18-20-16-7-3-4-8-17(16)24-18/h1-8,11H,10,12H2
InChIKeyDJEMPZGTMHPFGS-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.63
Rot. Bonds5

About 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile

2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile (PubChem CID 155814310) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile
PubChem CID155814310
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(CSc2nc3ccccc3o2)nn1
InChIInChI=1S/C18H13N5OS/c19-9-13-5-1-2-6-14(13)10-23-11-15(21-22-23)12-25-18-20-16-7-3-4-8-17(16)24-18/h1-8,11H,10,12H2
InChIKeyDJEMPZGTMHPFGS-UHFFFAOYSA-N
XLogP3.63
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one
CID 166450510
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696
4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 154732458
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
CID 8757155
2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643681
2-[[1-[[3-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-5-[[1-[[4-[4-[[4-[[3,5-bis[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]phenoxy]methyl]triazol-1-yl]methyl]phenyl]sulfonylphenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 102497220
2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643682
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 63883856
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
2-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3-benzoxazole
CID 52830012
2-methyl-5-[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 127030523
2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile
CID 172728868

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile (CID 155814310) is 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cc(CSc2nc3ccccc3o2)nn1.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile?
The InChIKey is DJEMPZGTMHPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS/c19-9-13-5-1-2-6-14(13)10-23-11-15(21-22-23)12-25-18-20-16-7-3-4-8-17(16)24-18/h1-8,11H,10,12H2.
What are the key properties of 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile?
2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 347.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 155814310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).