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

C17H24ClN5 — CID 149290998

IUPAC3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCC(CCC1CCN(c2n[nH]c(N)n2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN5/c1-12(14-4-6-15(18)7-5-14)2-3-13-8-10-23(11-9-13)17-20-16(19)21-22-17/h4-7,12-13H,2-3,8-11H2,1H3,(H3,19,20,21,22)
InChIKeyXUVJQZJULHQTSU-UHFFFAOYSA-N
MW333.87 g/mol
LogP3.84
Rot. Bonds5

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

3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 149290998) has the molecular formula C17H24ClN5 and a molecular weight of 333.87 g/mol. Its IUPAC name is 3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID149290998
Molecular FormulaC17H24ClN5
Molecular Weight333.87 g/mol
Exact Mass333.17
IUPAC Name3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCC(CCC1CCN(c2n[nH]c(N)n2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN5/c1-12(14-4-6-15(18)7-5-14)2-3-13-8-10-23(11-9-13)17-20-16(19)21-22-17/h4-7,12-13H,2-3,8-11H2,1H3,(H3,19,20,21,22)
InChIKeyXUVJQZJULHQTSU-UHFFFAOYSA-N
XLogP3.84
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide
CID 176517220
3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 123362757
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-[(5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667866
3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667770
2-[1-(5-amino-1H-1,2,4-triazol-3-yl)pyrrolidin-3-yl]ethanol
CID 114802720
3-(4-ethylazepan-1-yl)-1H-1,2,4-triazol-5-amine
CID 66277764
[1-(5-amino-1H-1,2,4-triazol-3-yl)pyrrolidin-3-yl]methanol
CID 112629409
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine
CID 118165764
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-1-(4-chlorophenyl)methanesulfonamide
CID 118165381
[(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
3-[4-[2-[(4-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126669628

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 149290998) is 3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CC(CCC1CCN(c2n[nH]c(N)n2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is XUVJQZJULHQTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5/c1-12(14-4-6-15(18)7-5-14)2-3-13-8-10-23(11-9-13)17-20-16(19)21-22-17/h4-7,12-13H,2-3,8-11H2,1H3,(H3,19,20,21,22).
What are the key properties of 3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 333.87 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 149290998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).