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

C26H33Cl2N7 — CID 126641894

IUPAC3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H33Cl2N7/c1-33-16-24(15-19-4-8-21(28)9-5-19)35(17-23(33)14-18-2-6-20(27)7-3-18)22-10-12-34(13-11-22)26-30-25(29)31-32-26/h2-9,22-24H,10-17H2,1H3,(H3,29,30,31,32)/t23-,24-/m0/s1
InChIKeyNRIOSWMWPZVRKF-ZEQRLZLVSA-N
MW514.51 g/mol
LogP4.13
Rot. Bonds6

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

3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126641894) has the molecular formula C26H33Cl2N7 and a molecular weight of 514.51 g/mol. Its IUPAC name is 3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126641894
Molecular FormulaC26H33Cl2N7
Molecular Weight514.51 g/mol
Exact Mass513.22
IUPAC Name3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H33Cl2N7/c1-33-16-24(15-19-4-8-21(28)9-5-19)35(17-23(33)14-18-2-6-20(27)7-3-18)22-10-12-34(13-11-22)26-30-25(29)31-32-26/h2-9,22-24H,10-17H2,1H3,(H3,29,30,31,32)/t23-,24-/m0/s1
InChIKeyNRIOSWMWPZVRKF-ZEQRLZLVSA-N
XLogP4.13
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126641894) is 3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is NRIOSWMWPZVRKF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H33Cl2N7/c1-33-16-24(15-19-4-8-21(28)9-5-19)35(17-23(33)14-18-2-6-20(27)7-3-18)22-10-12-34(13-11-22)26-30-25(29)31-32-26/h2-9,22-24H,10-17H2,1H3,(H3,29,30,31,32)/t23-,24-/m0/s1.
What are the key properties of 3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 514.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126641894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).