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

C15H21ClN6 — CID 123362757

IUPAC3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(CNCc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C15H21ClN6/c16-13-3-1-11(2-4-13)9-18-10-12-5-7-22(8-6-12)15-19-14(17)20-21-15/h1-4,12,18H,5-10H2,(H3,17,19,20,21)
InChIKeyOLZAQLJHKVCSHG-UHFFFAOYSA-N
MW320.83 g/mol
LogP2.05
Rot. Bonds5

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

3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 123362757) has the molecular formula C15H21ClN6 and a molecular weight of 320.83 g/mol. Its IUPAC name is 3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID123362757
Molecular FormulaC15H21ClN6
Molecular Weight320.83 g/mol
Exact Mass320.15
IUPAC Name3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(CNCc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C15H21ClN6/c16-13-3-1-11(2-4-13)9-18-10-12-5-7-22(8-6-12)15-19-14(17)20-21-15/h1-4,12,18H,5-10H2,(H3,17,19,20,21)
InChIKeyOLZAQLJHKVCSHG-UHFFFAOYSA-N
XLogP2.05
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
CID 122602571
3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 118165244
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-1-(4-chlorophenyl)methanesulfonamide
CID 118165381
2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol
CID 122602529
3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 149290998
2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol
CID 122602556
3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol
CID 145267906
3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667770
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
CID 118165197
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine
CID 118165764
methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate
CID 146252877
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 126642183

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 123362757) is 3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(CNCc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is OLZAQLJHKVCSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6/c16-13-3-1-11(2-4-13)9-18-10-12-5-7-22(8-6-12)15-19-14(17)20-21-15/h1-4,12,18H,5-10H2,(H3,17,19,20,21).
What are the key properties of 3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 320.83 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 123362757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).