(2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone

C14H14ClFN4O — CID 105396445

IUPAC(2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESO=C(c1cn(C2CCNCC2)nn1)c1cc(F)ccc1Cl
InChIInChI=1S/C14H14ClFN4O/c15-12-2-1-9(16)7-11(12)14(21)13-8-20(19-18-13)10-3-5-17-6-4-10/h1-2,7-8,10,17H,3-6H2
InChIKeyWYLVXYZQZYCRDM-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.23
Rot. Bonds3

About (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone

(2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 105396445) has the molecular formula C14H14ClFN4O and a molecular weight of 308.74 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID105396445
Molecular FormulaC14H14ClFN4O
Molecular Weight308.74 g/mol
Exact Mass308.08
IUPAC Name(2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESO=C(c1cn(C2CCNCC2)nn1)c1cc(F)ccc1Cl
InChIInChI=1S/C14H14ClFN4O/c15-12-2-1-9(16)7-11(12)14(21)13-8-20(19-18-13)10-3-5-17-6-4-10/h1-2,7-8,10,17H,3-6H2
InChIKeyWYLVXYZQZYCRDM-UHFFFAOYSA-N
XLogP2.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119778568
(3-chloro-4-methylphenyl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 107561271
N-(3,4-dichlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75419668
[1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone
CID 116590655
N-[(2,4-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119708022
N-[(2,5-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709617
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
N-(3,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673598
[4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119887866
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119718961
(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119899705

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone (CID 105396445) is (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone is O=C(c1cn(C2CCNCC2)nn1)c1cc(F)ccc1Cl.
What is the InChIKey of (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is WYLVXYZQZYCRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O/c15-12-2-1-9(16)7-11(12)14(21)13-8-20(19-18-13)10-3-5-17-6-4-10/h1-2,7-8,10,17H,3-6H2.
What are the key properties of (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone?
(2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 308.74 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 105396445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).