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

C19H19N5O3 — CID 22032888

IUPAC2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCOCCOCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C19H19N5O3/c1-13-9-15(5-6-21-13)19-22-18(23-24-19)14-3-4-17(16(10-14)11-20)27-12-26-8-7-25-2/h3-6,9-10H,7-8,12H2,1-2H3,(H,22,23,24)
InChIKeyWABKDMUUPNILOR-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.71
Rot. Bonds8

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

2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 22032888) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID22032888
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCOCCOCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C19H19N5O3/c1-13-9-15(5-6-21-13)19-22-18(23-24-19)14-3-4-17(16(10-14)11-20)27-12-26-8-7-25-2/h3-6,9-10H,7-8,12H2,1-2H3,(H,22,23,24)
InChIKeyWABKDMUUPNILOR-UHFFFAOYSA-N
XLogP2.71
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
CID 12991045
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
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529706
3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 3299470
5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole
CID 173217856
2-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 121499050
5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 148647912
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529375
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
5-[2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-pyridinyl]-2-methyl-1H-pyrrole-3-carbonitrile
CID 59292172

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (CID 22032888) is 2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is COCCOCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N.
What is the InChIKey of 2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is WABKDMUUPNILOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-13-9-15(5-6-21-13)19-22-18(23-24-19)14-3-4-17(16(10-14)11-20)27-12-26-8-7-25-2/h3-6,9-10H,7-8,12H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 365.39 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 22032888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).