2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C19H19N5O2S — CID 650982

IUPAC2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2OC)cc1
InChIInChI=1S/C19H19N5O2S/c1-25-15-9-7-14(8-10-15)21-13-18-22-23-19(27-12-11-20)24(18)16-5-3-4-6-17(16)26-2/h3-10,21H,12-13H2,1-2H3
InChIKeyGSAMXTNIHSSWRM-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.51
Rot. Bonds8

About 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 650982) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID650982
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2OC)cc1
InChIInChI=1S/C19H19N5O2S/c1-25-15-9-7-14(8-10-15)21-13-18-22-23-19(27-12-11-20)24(18)16-5-3-4-6-17(16)26-2/h3-10,21H,12-13H2,1-2H3
InChIKeyGSAMXTNIHSSWRM-UHFFFAOYSA-N
XLogP3.51
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5307258
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
N-(2-Methoxy-phenyl)-6-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 644453
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
2-[5-[(4-Fluoro-phenylamino)-methyl]-4-(3-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650953
N-(3,5-Dimethyl-phenyl)-2-[4-(2-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651121
2-[4-(2-Ethoxy-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653234
Methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 655089
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 650982) is 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2OC)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is GSAMXTNIHSSWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-25-15-9-7-14(8-10-15)21-13-18-22-23-19(27-12-11-20)24(18)16-5-3-4-6-17(16)26-2/h3-10,21H,12-13H2,1-2H3.
What are the key properties of 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 381.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 650982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).