1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine

C23H29ClN6 — CID 118165395

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine
SMILESC[C@@H](c1ccccc1)N(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C23H29ClN6/c1-17(19-5-3-2-4-6-19)30(16-11-18-7-9-20(24)10-8-18)21-12-14-29(15-13-21)23-26-22(25)27-28-23/h2-10,17,21H,11-16H2,1H3,(H3,25,26,27,28)/t17-/m0/s1
InChIKeyGCTBJTJKOPSKCP-KRWDZBQOSA-N
MW424.98 g/mol
LogP4.32
Rot. Bonds7

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine (PubChem CID 118165395) 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-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine
PubChem CID118165395
Molecular FormulaC23H29ClN6
Molecular Weight424.98 g/mol
Exact Mass424.21
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine
SMILESC[C@@H](c1ccccc1)N(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C23H29ClN6/c1-17(19-5-3-2-4-6-19)30(16-11-18-7-9-20(24)10-8-18)21-12-14-29(15-13-21)23-26-22(25)27-28-23/h2-10,17,21H,11-16H2,1H3,(H3,25,26,27,28)/t17-/m0/s1
InChIKeyGCTBJTJKOPSKCP-KRWDZBQOSA-N
XLogP4.32
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 ≤ 54.32
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-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine (CID 118165395) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine is C[C@@H](c1ccccc1)N(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine?
The InChIKey is GCTBJTJKOPSKCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29ClN6/c1-17(19-5-3-2-4-6-19)30(16-11-18-7-9-20(24)10-8-18)21-12-14-29(15-13-21)23-26-22(25)27-28-23/h2-10,17,21H,11-16H2,1H3,(H3,25,26,27,28)/t17-/m0/s1.
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine has a molecular weight of 424.98 g/mol, XLogP of 4.32, 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-[2-(4-chlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]piperidin-4-amine is sourced from PubChem (CID 118165395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).