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

C19H17N5O — CID 12991043

IUPAC2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(-c2nc(-c3ccc(OCC4CC4)c(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C19H17N5O/c1-12-8-15(6-7-21-12)19-22-18(23-24-19)14-4-5-17(16(9-14)10-20)25-11-13-2-3-13/h4-9,13H,2-3,11H2,1H3,(H,22,23,24)
InChIKeyKGMSNGUDYJDEPR-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.50
Rot. Bonds5

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

2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 12991043) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID12991043
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(-c2nc(-c3ccc(OCC4CC4)c(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C19H17N5O/c1-12-8-15(6-7-21-12)19-22-18(23-24-19)14-4-5-17(16(9-14)10-20)25-11-13-2-3-13/h4-9,13H,2-3,11H2,1H3,(H,22,23,24)
InChIKeyKGMSNGUDYJDEPR-UHFFFAOYSA-N
XLogP3.50
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
CID 22032888
2-(cyclohexylmethoxy)-5-(5-methylpyrimidin-2-yl)benzonitrile
CID 173349738
5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile
CID 71520896
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-methylpyridine
CID 106753267
2-(cyclopentylmethoxy)-5-methylbenzonitrile
CID 107928225
2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile
CID 159004716
2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile
CID 118420229
2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile
CID 90338245
2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114773
[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54095339
1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate
CID 159346752

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (CID 12991043) is 2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is Cc1cc(-c2nc(-c3ccc(OCC4CC4)c(C#N)c3)n[nH]2)ccn1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is KGMSNGUDYJDEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-12-8-15(6-7-21-12)19-22-18(23-24-19)14-4-5-17(16(9-14)10-20)25-11-13-2-3-13/h4-9,13H,2-3,11H2,1H3,(H,22,23,24).
What are the key properties of 2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 12991043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).