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

C18H26ClN7 — CID 126642068

IUPAC3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CCNC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C18H26ClN7/c19-14-3-1-13(2-4-14)11-16-12-21-7-10-26(16)15-5-8-25(9-6-15)18-22-17(20)23-24-18/h1-4,15-16,21H,5-12H2,(H3,20,22,23,24)/t16-/m0/s1
InChIKeyGLDUYSJFXXKLJU-INIZCTEOSA-N
MW375.91 g/mol
LogP1.53
Rot. Bonds4

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

3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126642068) has the molecular formula C18H26ClN7 and a molecular weight of 375.91 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126642068
Molecular FormulaC18H26ClN7
Molecular Weight375.91 g/mol
Exact Mass375.19
IUPAC Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CCNC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C18H26ClN7/c19-14-3-1-13(2-4-14)11-16-12-21-7-10-26(16)15-5-8-25(9-6-15)18-22-17(20)23-24-18/h1-4,15-16,21H,5-12H2,(H3,20,22,23,24)/t16-/m0/s1
InChIKeyGLDUYSJFXXKLJU-INIZCTEOSA-N
XLogP1.53
TPSA86.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.91
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126642068) is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-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]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(N3CCNC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is GLDUYSJFXXKLJU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26ClN7/c19-14-3-1-13(2-4-14)11-16-12-21-7-10-26(16)15-5-8-25(9-6-15)18-22-17(20)23-24-18/h1-4,15-16,21H,5-12H2,(H3,20,22,23,24)/t16-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 375.91 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126642068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).