3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one

C14H22N6O2 — CID 125176070

IUPAC3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one
SMILESCn1c(CO)nnc1[C@H]1CCCN(CCn2cc[nH]c2=O)C1
InChIInChI=1S/C14H22N6O2/c1-18-12(10-21)16-17-13(18)11-3-2-5-19(9-11)7-8-20-6-4-15-14(20)22/h4,6,11,21H,2-3,5,7-10H2,1H3,(H,15,22)/t11-/m0/s1
InChIKeyKMDFPEBSBJPFOD-NSHDSACASA-N
MW306.37 g/mol
LogP-0.32
Rot. Bonds5

About 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one

3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one (PubChem CID 125176070) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one
PubChem CID125176070
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one
SMILESCn1c(CO)nnc1[C@H]1CCCN(CCn2cc[nH]c2=O)C1
InChIInChI=1S/C14H22N6O2/c1-18-12(10-21)16-17-13(18)11-3-2-5-19(9-11)7-8-20-6-4-15-14(20)22/h4,6,11,21H,2-3,5,7-10H2,1H3,(H,15,22)/t11-/m0/s1
InChIKeyKMDFPEBSBJPFOD-NSHDSACASA-N
XLogP-0.32
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

[5-[(3R)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 124758048
5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 99951880
(5-cyclooctyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 115396998
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 99961915
[4-methyl-5-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanol
CID 134702676
[5-[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 99949289
4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 118794873
N-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70732751
3-[(3R)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanoic acid
CID 95871976
3-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanamide
CID 95869192
3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131890979
1-[[4-methyl-5-[(3S)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 95861036

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one?
The IUPAC name of 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one (CID 125176070) is 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one is Cn1c(CO)nnc1[C@H]1CCCN(CCn2cc[nH]c2=O)C1.
What is the InChIKey of 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one?
The InChIKey is KMDFPEBSBJPFOD-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N6O2/c1-18-12(10-21)16-17-13(18)11-3-2-5-19(9-11)7-8-20-6-4-15-14(20)22/h4,6,11,21H,2-3,5,7-10H2,1H3,(H,15,22)/t11-/m0/s1.
What are the key properties of 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one?
3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one has a molecular weight of 306.37 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one is sourced from PubChem (CID 125176070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).