1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile

C15H20N6 — CID 131931905

IUPAC1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCCC(c3ncn[nH]3)C2)cc1C#N
InChIInChI=1S/C15H20N6/c1-2-21-9-12(6-14(21)7-16)8-20-5-3-4-13(10-20)15-17-11-18-19-15/h6,9,11,13H,2-5,8,10H2,1H3,(H,17,18,19)
InChIKeyXEPJRRUDQHMBAC-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.88
Rot. Bonds4

About 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile

1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 131931905) has the molecular formula C15H20N6 and a molecular weight of 284.37 g/mol. Its IUPAC name is 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
PubChem CID131931905
Molecular FormulaC15H20N6
Molecular Weight284.37 g/mol
Exact Mass284.17
IUPAC Name1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCCC(c3ncn[nH]3)C2)cc1C#N
InChIInChI=1S/C15H20N6/c1-2-21-9-12(6-14(21)7-16)8-20-5-3-4-13(10-20)15-17-11-18-19-15/h6,9,11,13H,2-5,8,10H2,1H3,(H,17,18,19)
InChIKeyXEPJRRUDQHMBAC-UHFFFAOYSA-N
XLogP1.88
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95710524
2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine
CID 99960847
4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 56891678
1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 137196543
(3R)-1-[(1-propylimidazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99931486
1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77085937
2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930607
(3R)-1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99946181
1-[(3-cyclopentyloxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77086173
3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine
CID 136516291
3,5-dimethyl-4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 99957391
1-(2-methylsulfonylethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 131951524

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (CID 131931905) is 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is CCn1cc(CN2CCCC(c3ncn[nH]3)C2)cc1C#N.
What is the InChIKey of 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is XEPJRRUDQHMBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6/c1-2-21-9-12(6-14(21)7-16)8-20-5-3-4-13(10-20)15-17-11-18-19-15/h6,9,11,13H,2-5,8,10H2,1H3,(H,17,18,19).
What are the key properties of 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 284.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 131931905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).