4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride

C20H26Cl2N6OS — CID 154904901

IUPAC4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1nc(CSc2nnc(C3CCNCC3)n2Cc2ccccc2)cc(=O)[nH]1.Cl.Cl
InChIInChI=1S/C20H24N6OS.2ClH/c1-14-22-17(11-18(27)23-14)13-28-20-25-24-19(16-7-9-21-10-8-16)26(20)12-15-5-3-2-4-6-15;;/h2-6,11,16,21H,7-10,12-13H2,1H3,(H,22,23,27);2*1H
InChIKeyWMJIVIWTZKMHAC-UHFFFAOYSA-N
MW469.44 g/mol
LogP3.32
Rot. Bonds6

About 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride

4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 154904901) has the molecular formula C20H26Cl2N6OS and a molecular weight of 469.44 g/mol. Its IUPAC name is 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride
PubChem CID154904901
Molecular FormulaC20H26Cl2N6OS
Molecular Weight469.44 g/mol
Exact Mass468.13
IUPAC Name4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1nc(CSc2nnc(C3CCNCC3)n2Cc2ccccc2)cc(=O)[nH]1.Cl.Cl
InChIInChI=1S/C20H24N6OS.2ClH/c1-14-22-17(11-18(27)23-14)13-28-20-25-24-19(16-7-9-21-10-8-16)26(20)12-15-5-3-2-4-6-15;;/h2-6,11,16,21H,7-10,12-13H2,1H3,(H,22,23,27);2*1H
InChIKeyWMJIVIWTZKMHAC-UHFFFAOYSA-N
XLogP3.32
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7989077
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31716720
1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2540256
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46531202
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 7989086
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 171395540
N-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 31209607
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066
2-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 30056358
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride (CID 154904901) is 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride is Cc1nc(CSc2nnc(C3CCNCC3)n2Cc2ccccc2)cc(=O)[nH]1.Cl.Cl.
What is the InChIKey of 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is WMJIVIWTZKMHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS.2ClH/c1-14-22-17(11-18(27)23-14)13-28-20-25-24-19(16-7-9-21-10-8-16)26(20)12-15-5-3-2-4-6-15;;/h2-6,11,16,21H,7-10,12-13H2,1H3,(H,22,23,27);2*1H.
What are the key properties of 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride?
4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 469.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 154904901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).