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

C19H28ClN7 — CID 126642045

IUPAC3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H28ClN7/c1-25-10-11-27(17(13-25)12-14-2-4-15(20)5-3-14)16-6-8-26(9-7-16)19-22-18(21)23-24-19/h2-5,16-17H,6-13H2,1H3,(H3,21,22,23,24)/t17-/m0/s1
InChIKeyBYCLUAVYESDINX-KRWDZBQOSA-N
MW389.94 g/mol
LogP1.87
Rot. Bonds4

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

3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126642045) has the molecular formula C19H28ClN7 and a molecular weight of 389.94 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126642045
Molecular FormulaC19H28ClN7
Molecular Weight389.94 g/mol
Exact Mass389.21
IUPAC Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H28ClN7/c1-25-10-11-27(17(13-25)12-14-2-4-15(20)5-3-14)16-6-8-26(9-7-16)19-22-18(21)23-24-19/h2-5,16-17H,6-13H2,1H3,(H3,21,22,23,24)/t17-/m0/s1
InChIKeyBYCLUAVYESDINX-KRWDZBQOSA-N
XLogP1.87
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.94
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126642045) is 3-[4-[(2S)-2-[(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)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CN1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is BYCLUAVYESDINX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28ClN7/c1-25-10-11-27(17(13-25)12-14-2-4-15(20)5-3-14)16-6-8-26(9-7-16)19-22-18(21)23-24-19/h2-5,16-17H,6-13H2,1H3,(H3,21,22,23,24)/t17-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 389.94 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126642045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).