2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile

C19H22N8 — CID 72898274

IUPAC2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)n1
InChIInChI=1S/C19H22N8/c1-14-5-6-15(10-20)18(22-14)27-8-3-4-16(11-27)19-24-23-17(25(19)2)12-26-9-7-21-13-26/h5-7,9,13,16H,3-4,8,11-12H2,1-2H3
InChIKeyIXVDWVFPYCBDJR-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.02
Rot. Bonds4

About 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile

2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile (PubChem CID 72898274) has the molecular formula C19H22N8 and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile
PubChem CID72898274
Molecular FormulaC19H22N8
Molecular Weight362.44 g/mol
Exact Mass362.20
IUPAC Name2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)n1
InChIInChI=1S/C19H22N8/c1-14-5-6-15(10-20)18(22-14)27-8-3-4-16(11-27)19-24-23-17(25(19)2)12-26-9-7-21-13-26/h5-7,9,13,16H,3-4,8,11-12H2,1-2H3
InChIKeyIXVDWVFPYCBDJR-UHFFFAOYSA-N
XLogP2.02
TPSA88.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine
CID 97204162
5-ethyl-4-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,6-dimethylpyrimidine
CID 72910470
(3S)-1-cycloheptyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97188602
2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole
CID 97198269
4-[[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97149770
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72916662
2-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 97188833
2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 97204648
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 72889117
(4-hydroxyphenyl)-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97201120
1-[(2-ethylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72865571

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile (CID 72898274) is 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)n1.
What is the InChIKey of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile?
The InChIKey is IXVDWVFPYCBDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8/c1-14-5-6-15(10-20)18(22-14)27-8-3-4-16(11-27)19-24-23-17(25(19)2)12-26-9-7-21-13-26/h5-7,9,13,16H,3-4,8,11-12H2,1-2H3.
What are the key properties of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile?
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile has a molecular weight of 362.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 72898274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).