4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile

C14H23N5 — CID 95352436

IUPAC4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile
SMILESCc1nc(C)n(C[C@@H]2CCCCN2CCCC#N)n1
InChIInChI=1S/C14H23N5/c1-12-16-13(2)19(17-12)11-14-7-3-5-9-18(14)10-6-4-8-15/h14H,3-7,9-11H2,1-2H3/t14-/m0/s1
InChIKeyRHUFWOGHZXQZHD-AWEZNQCLSA-N
MW261.37 g/mol
LogP2.05
Rot. Bonds5

About 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile

4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile (PubChem CID 95352436) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile
PubChem CID95352436
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC Name4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile
SMILESCc1nc(C)n(C[C@@H]2CCCCN2CCCC#N)n1
InChIInChI=1S/C14H23N5/c1-12-16-13(2)19(17-12)11-14-7-3-5-9-18(14)10-6-4-8-15/h14H,3-7,9-11H2,1-2H3/t14-/m0/s1
InChIKeyRHUFWOGHZXQZHD-AWEZNQCLSA-N
XLogP2.05
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propyl]pyrrolidin-2-one
CID 95340619
(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylprop-2-enyl)piperidine
CID 95305553
5-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95308402
(2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95336540
(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95336727
4-[2-(chloromethyl)piperidin-1-yl]butanenitrile
CID 12577372
2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 95978858
6-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95307044
1-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 95333562
5-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 95305610
(1R)-1-(2-chlorophenyl)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethanol
CID 95307790
3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95305451

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile?
The IUPAC name of 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile (CID 95352436) is 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile?
The canonical SMILES for 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile is Cc1nc(C)n(C[C@@H]2CCCCN2CCCC#N)n1.
What is the InChIKey of 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile?
The InChIKey is RHUFWOGHZXQZHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23N5/c1-12-16-13(2)19(17-12)11-14-7-3-5-9-18(14)10-6-4-8-15/h14H,3-7,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile?
4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile has a molecular weight of 261.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile is sourced from PubChem (CID 95352436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).