4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride

C14H18ClFN4O — CID 171321086

IUPAC4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.O=c1[nH]nc(C2CCNCC2)n1Cc1ccc(F)cc1
InChIInChI=1S/C14H17FN4O.ClH/c15-12-3-1-10(2-4-12)9-19-13(17-18-14(19)20)11-5-7-16-8-6-11;/h1-4,11,16H,5-9H2,(H,18,20);1H
InChIKeyCEYGJNFCJYFHMP-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.65
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride

4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride (PubChem CID 171321086) has the molecular formula C14H18ClFN4O and a molecular weight of 312.78 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
PubChem CID171321086
Molecular FormulaC14H18ClFN4O
Molecular Weight312.78 g/mol
Exact Mass312.12
IUPAC Name4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.O=c1[nH]nc(C2CCNCC2)n1Cc1ccc(F)cc1
InChIInChI=1S/C14H17FN4O.ClH/c15-12-3-1-10(2-4-12)9-19-13(17-18-14(19)20)11-5-7-16-8-6-11;/h1-4,11,16H,5-9H2,(H,18,20);1H
InChIKeyCEYGJNFCJYFHMP-UHFFFAOYSA-N
XLogP1.65
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 154878962
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91906942
3-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91810146
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592
1-[(4-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole
CID 71301961
4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione
CID 24950368
4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56861118
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890579
3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956393
2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
CID 56717514
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride (CID 171321086) is 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride is Cl.O=c1[nH]nc(C2CCNCC2)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride?
The InChIKey is CEYGJNFCJYFHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O.ClH/c15-12-3-1-10(2-4-12)9-19-13(17-18-14(19)20)11-5-7-16-8-6-11;/h1-4,11,16H,5-9H2,(H,18,20);1H.
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride?
4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride has a molecular weight of 312.78 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride is sourced from PubChem (CID 171321086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).