2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile

C18H17N5O2 — CID 12991045

IUPAC2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCOCCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C18H17N5O2/c1-12-9-14(5-6-20-12)18-21-17(22-23-18)13-3-4-16(15(10-13)11-19)25-8-7-24-2/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyRMVTUWYVZAEPCE-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.74
Rot. Bonds6

About 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile

2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 12991045) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID12991045
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCOCCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C18H17N5O2/c1-12-9-14(5-6-20-12)18-21-17(22-23-18)13-3-4-16(15(10-13)11-19)25-8-7-24-2/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyRMVTUWYVZAEPCE-UHFFFAOYSA-N
XLogP2.74
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
CID 22032888
2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
CID 12991043
4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
CID 23117307
2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile
CID 118420229
3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 3299470
1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile
CID 126639429
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
5-[2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-pyridinyl]-2-methyl-1H-pyrrole-3-carbonitrile
CID 59292172
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 121499050
3-(2-methoxyethoxy)-5-(2-methyl-4-pyridinyl)aniline
CID 172651452
5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 148647912

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (CID 12991045) is 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is COCCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N.
What is the InChIKey of 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is RMVTUWYVZAEPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-9-14(5-6-20-12)18-21-17(22-23-18)13-3-4-16(15(10-13)11-19)25-8-7-24-2/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 335.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 12991045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).