3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C17H22ClFN6 — CID 126667770

IUPAC3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3C[C@@H](F)C3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C17H22ClFN6/c18-12-3-1-11(2-4-12)9-15-14(19)10-25(15)13-5-7-24(8-6-13)17-21-16(20)22-23-17/h1-4,13-15H,5-10H2,(H3,20,21,22,23)/t14-,15?/m1/s1
InChIKeyTVNHFKAPQIMECM-GICMACPYSA-N
MW364.86 g/mol
LogP2.27
Rot. Bonds4

About 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126667770) has the molecular formula C17H22ClFN6 and a molecular weight of 364.86 g/mol. Its IUPAC name is 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126667770
Molecular FormulaC17H22ClFN6
Molecular Weight364.86 g/mol
Exact Mass364.16
IUPAC Name3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3C[C@@H](F)C3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C17H22ClFN6/c18-12-3-1-11(2-4-12)9-15-14(19)10-25(15)13-5-7-24(8-6-13)17-21-16(20)22-23-17/h1-4,13-15H,5-10H2,(H3,20,21,22,23)/t14-,15?/m1/s1
InChIKeyTVNHFKAPQIMECM-GICMACPYSA-N
XLogP2.27
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126667770) is 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(N3C[C@@H](F)C3Cc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is TVNHFKAPQIMECM-GICMACPYSA-N. The full InChI is InChI=1S/C17H22ClFN6/c18-12-3-1-11(2-4-12)9-15-14(19)10-25(15)13-5-7-24(8-6-13)17-21-16(20)22-23-17/h1-4,13-15H,5-10H2,(H3,20,21,22,23)/t14-,15?/m1/s1.
What are the key properties of 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 364.86 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126667770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).