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

C23H34ClN7O2 — CID 155576976

IUPAC3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CC(CN4CCOCC4)OCC3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C23H34ClN7O2/c24-18-3-1-17(2-4-18)13-20-16-33-21(14-29-9-11-32-12-10-29)15-31(20)19-5-7-30(8-6-19)23-26-22(25)27-28-23/h1-4,19-21H,5-16H2,(H3,25,26,27,28)
InChIKeyDIWQCRBOKKHYKF-UHFFFAOYSA-N
MW476.03 g/mol
LogP1.65
Rot. Bonds6

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

3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 155576976) has the molecular formula C23H34ClN7O2 and a molecular weight of 476.03 g/mol. Its IUPAC name is 3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID155576976
Molecular FormulaC23H34ClN7O2
Molecular Weight476.03 g/mol
Exact Mass475.25
IUPAC Name3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CC(CN4CCOCC4)OCC3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C23H34ClN7O2/c24-18-3-1-17(2-4-18)13-20-16-33-21(14-29-9-11-32-12-10-29)15-31(20)19-5-7-30(8-6-19)23-26-22(25)27-28-23/h1-4,19-21H,5-16H2,(H3,25,26,27,28)
InChIKeyDIWQCRBOKKHYKF-UHFFFAOYSA-N
XLogP1.65
TPSA95.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.03
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765819
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765957
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
CID 175367738
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
CID 175206908
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765788
3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667866
(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
CID 126668008
3-[4-[(7S,9aR)-7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765771
3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one
CID 155577116
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
CID 155765999
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765979
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
CID 155765901

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 155576976) is 3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(N3CC(CN4CCOCC4)OCC3Cc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is DIWQCRBOKKHYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN7O2/c24-18-3-1-17(2-4-18)13-20-16-33-21(14-29-9-11-32-12-10-29)15-31(20)19-5-7-30(8-6-19)23-26-22(25)27-28-23/h1-4,19-21H,5-16H2,(H3,25,26,27,28).
What are the key properties of 3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 476.03 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 155576976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).