[1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea

C16H20ClFN6O — CID 31016687

IUPAC[1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(C2CCN(Cc3ccc(F)cc3Cl)CC2)nn1
InChIInChI=1S/C16H20ClFN6O/c17-15-7-12(18)2-1-11(15)9-23-5-3-14(4-6-23)24-10-13(21-22-24)8-20-16(19)25/h1-2,7,10,14H,3-6,8-9H2,(H3,19,20,25)
InChIKeyWPWFRHNPFYVXNU-UHFFFAOYSA-N
MW366.83 g/mol
LogP2.08
Rot. Bonds5

About [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea

[1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea (PubChem CID 31016687) has the molecular formula C16H20ClFN6O and a molecular weight of 366.83 g/mol. Its IUPAC name is [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea.

Molecular Properties

Compound Name[1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea
PubChem CID31016687
Molecular FormulaC16H20ClFN6O
Molecular Weight366.83 g/mol
Exact Mass366.14
IUPAC Name[1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(C2CCN(Cc3ccc(F)cc3Cl)CC2)nn1
InChIInChI=1S/C16H20ClFN6O/c17-15-7-12(18)2-1-11(15)9-23-5-3-14(4-6-23)24-10-13(21-22-24)8-20-16(19)25/h1-2,7,10,14H,3-6,8-9H2,(H3,19,20,25)
InChIKeyWPWFRHNPFYVXNU-UHFFFAOYSA-N
XLogP2.08
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea?
The IUPAC name of [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea (CID 31016687) is [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea.
What is the SMILES notation for [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea?
The canonical SMILES for [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea is NC(=O)NCc1cn(C2CCN(Cc3ccc(F)cc3Cl)CC2)nn1.
What is the InChIKey of [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea?
The InChIKey is WPWFRHNPFYVXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN6O/c17-15-7-12(18)2-1-11(15)9-23-5-3-14(4-6-23)24-10-13(21-22-24)8-20-16(19)25/h1-2,7,10,14H,3-6,8-9H2,(H3,19,20,25).
What are the key properties of [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea?
[1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea has a molecular weight of 366.83 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methylurea is sourced from PubChem (CID 31016687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).