2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C21H16N4OS — CID 649440

IUPAC2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C21H16N4OS/c22-13-14-27-21-24-23-20(25(21)17-9-2-1-3-10-17)15-26-19-12-6-8-16-7-4-5-11-18(16)19/h1-12H,14-15H2
InChIKeyNXCRCCSZOFDYQR-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.62
Rot. Bonds6

About 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 649440) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID649440
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C21H16N4OS/c22-13-14-27-21-24-23-20(25(21)17-9-2-1-3-10-17)15-26-19-12-6-8-16-7-4-5-11-18(16)19/h1-12H,14-15H2
InChIKeyNXCRCCSZOFDYQR-UHFFFAOYSA-N
XLogP4.62
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
({4-benzyl-5-[(1-naphthyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 1153808
3-(4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 1163879
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
2-((5-((2-methylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1076906
4-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 1134963
4-(4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 1151012
4-(4-Phenyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 1151014
{[4-(4-Methoxyphenyl)-5-methylthio-1,2,4-triazol-3-yl]methoxy}naphthalene
CID 1169830
4-({[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 1264499
4-(4-p-Tolyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 1963617
4-[4-(4-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-benzonitrile
CID 2046108

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 649440) is 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is NXCRCCSZOFDYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c22-13-14-27-21-24-23-20(25(21)17-9-2-1-3-10-17)15-26-19-12-6-8-16-7-4-5-11-18(16)19/h1-12H,14-15H2.
What are the key properties of 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 372.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 649440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).