1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine

C23H29ClN6 — CID 118165338

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine
SMILESCC(Cc1ccc(Cl)cc1)N(Cc1ccccc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C23H29ClN6/c1-17(15-18-7-9-20(24)10-8-18)30(16-19-5-3-2-4-6-19)21-11-13-29(14-12-21)23-26-22(25)27-28-23/h2-10,17,21H,11-16H2,1H3,(H3,25,26,27,28)
InChIKeyZWXLCGOPVMWIQR-UHFFFAOYSA-N
MW424.98 g/mol
LogP4.14
Rot. Bonds7

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine (PubChem CID 118165338) has the molecular formula C23H29ClN6 and a molecular weight of 424.98 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine
PubChem CID118165338
Molecular FormulaC23H29ClN6
Molecular Weight424.98 g/mol
Exact Mass424.21
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine
SMILESCC(Cc1ccc(Cl)cc1)N(Cc1ccccc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C23H29ClN6/c1-17(15-18-7-9-20(24)10-8-18)30(16-19-5-3-2-4-6-19)21-11-13-29(14-12-21)23-26-22(25)27-28-23/h2-10,17,21H,11-16H2,1H3,(H3,25,26,27,28)
InChIKeyZWXLCGOPVMWIQR-UHFFFAOYSA-N
XLogP4.14
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
CID 118165243
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-(4-chlorophenethyl)-N-isobutylpiperidin-4-amine
CID 118165440
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 118165185
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-ethylpiperidin-4-amine
CID 118165257
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine
CID 118165290
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine
CID 118165335
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165354
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 118165378
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 118165484
2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol
CID 118165497
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine
CID 118165621
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine
CID 118165709

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine (CID 118165338) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine is CC(Cc1ccc(Cl)cc1)N(Cc1ccccc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine?
The InChIKey is ZWXLCGOPVMWIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6/c1-17(15-18-7-9-20(24)10-8-18)30(16-19-5-3-2-4-6-19)21-11-13-29(14-12-21)23-26-22(25)27-28-23/h2-10,17,21H,11-16H2,1H3,(H3,25,26,27,28).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine has a molecular weight of 424.98 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[1-(4-chlorophenyl)propan-2-yl]piperidin-4-amine is sourced from PubChem (CID 118165338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).