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

C23H36ClN7 — CID 126642039

IUPAC3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIInChI=1S/C23H36ClN7/c1-16(2)12-20-15-31(19-8-10-30(11-9-19)23-26-22(25)27-28-23)21(14-29(20)3)13-17-4-6-18(24)7-5-17/h4-7,16,19-21H,8-15H2,1-3H3,(H3,25,26,27,28)/t20-,21-/m0/s1
InChIKeyRCGRIXXPKNDBJW-SFTDATJTSA-N
MW446.04 g/mol
LogP3.28
Rot. Bonds6

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

3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126642039) has the molecular formula C23H36ClN7 and a molecular weight of 446.04 g/mol. Its IUPAC name is 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126642039
Molecular FormulaC23H36ClN7
Molecular Weight446.04 g/mol
Exact Mass445.27
IUPAC Name3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIInChI=1S/C23H36ClN7/c1-16(2)12-20-15-31(19-8-10-30(11-9-19)23-26-22(25)27-28-23)21(14-29(20)3)13-17-4-6-18(24)7-5-17/h4-7,16,19-21H,8-15H2,1-3H3,(H3,25,26,27,28)/t20-,21-/m0/s1
InChIKeyRCGRIXXPKNDBJW-SFTDATJTSA-N
XLogP3.28
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126642039) is 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C.
What is the InChIKey of 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is RCGRIXXPKNDBJW-SFTDATJTSA-N. The full InChI is InChI=1S/C23H36ClN7/c1-16(2)12-20-15-31(19-8-10-30(11-9-19)23-26-22(25)27-28-23)21(14-29(20)3)13-17-4-6-18(24)7-5-17/h4-7,16,19-21H,8-15H2,1-3H3,(H3,25,26,27,28)/t20-,21-/m0/s1.
What are the key properties of 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 446.04 g/mol, XLogP of 3.28, 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-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126642039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).