5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile

C14H17N5O — CID 74244163

IUPAC5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
SMILESCCn1nc(C2CCOC2)nc1-c1cc(C#N)cn1C
InChIInChI=1S/C14H17N5O/c1-3-19-14(12-6-10(7-15)8-18(12)2)16-13(17-19)11-4-5-20-9-11/h6,8,11H,3-5,9H2,1-2H3
InChIKeyNYTABTYUORKFAD-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.68
Rot. Bonds3

About 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile

5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 74244163) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
PubChem CID74244163
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
SMILESCCn1nc(C2CCOC2)nc1-c1cc(C#N)cn1C
InChIInChI=1S/C14H17N5O/c1-3-19-14(12-6-10(7-15)8-18(12)2)16-13(17-19)11-4-5-20-9-11/h6,8,11H,3-5,9H2,1-2H3
InChIKeyNYTABTYUORKFAD-UHFFFAOYSA-N
XLogP1.68
TPSA68.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-(oxan-4-yl)-5-(5-phenoxyfuran-2-yl)-1,2,4-triazole
CID 72877481
2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine
CID 74236088
1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole
CID 136720969
1-ethyl-3-(oxolan-3-yl)pyrazole-5-carboxylic acid
CID 131606295
2-methyl-6-(oxan-4-yl)pyrimidine-4-carbonitrile
CID 116857963
5-(5-methyl-1-propylpyrazol-4-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97454544
5,6-dimethyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 97434831
5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 167877520
3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile
CID 113444337
1-cyclopropyl-2-(oxolan-3-yl)benzimidazole-5-carbonitrile
CID 65040320
2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74243117
5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
CID 72925396

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile (CID 74244163) is 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile is CCn1nc(C2CCOC2)nc1-c1cc(C#N)cn1C.
What is the InChIKey of 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is NYTABTYUORKFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-3-19-14(12-6-10(7-15)8-18(12)2)16-13(17-19)11-4-5-20-9-11/h6,8,11H,3-5,9H2,1-2H3.
What are the key properties of 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile?
5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 74244163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).