1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine

C20H20N8 — CID 141429794

IUPAC1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
SMILESc1ncn(-c2ccc(N3CCN(c4ccc(-n5cncn5)cc4)CC3)cc2)n1
InChIInChI=1S/C20H20N8/c1-5-19(27-15-21-13-23-27)6-2-17(1)25-9-11-26(12-10-25)18-3-7-20(8-4-18)28-16-22-14-24-28/h1-8,13-16H,9-12H2
InChIKeyKCFWYCCOYXRKGT-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.17
Rot. Bonds4

About 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine

1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine (PubChem CID 141429794) has the molecular formula C20H20N8 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine.

Molecular Properties

Compound Name1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
PubChem CID141429794
Molecular FormulaC20H20N8
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
SMILESc1ncn(-c2ccc(N3CCN(c4ccc(-n5cncn5)cc4)CC3)cc2)n1
InChIInChI=1S/C20H20N8/c1-5-19(27-15-21-13-23-27)6-2-17(1)25-9-11-26(12-10-25)18-3-7-20(8-4-18)28-16-22-14-24-28/h1-8,13-16H,9-12H2
InChIKeyKCFWYCCOYXRKGT-UHFFFAOYSA-N
XLogP2.17
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 26781797
5-[1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 56860748
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
1-(4-propa-1,2-dienylphenyl)-1,2,4-triazole
CID 91552562
1-(4-isothiocyanatophenyl)-1,2,4-triazole
CID 119082517
1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
CID 175197135
(Z)-N-piperidin-1-yl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanimine
CID 75402436
N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-1-amine
CID 141282705
N-cyclohexyl-4-(1,2,4-triazol-1-yl)aniline
CID 54862655
N-[4-(1,2,4-triazol-1-yl)phenyl]cyclooctanamine
CID 60927914
1-(4-cyclohexyloxyphenyl)-1,2,4-triazole
CID 86214626

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine?
The IUPAC name of 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine (CID 141429794) is 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine.
What is the SMILES notation for 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine?
The canonical SMILES for 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine is c1ncn(-c2ccc(N3CCN(c4ccc(-n5cncn5)cc4)CC3)cc2)n1.
What is the InChIKey of 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine?
The InChIKey is KCFWYCCOYXRKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8/c1-5-19(27-15-21-13-23-27)6-2-17(1)25-9-11-26(12-10-25)18-3-7-20(8-4-18)28-16-22-14-24-28/h1-8,13-16H,9-12H2.
What are the key properties of 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine?
1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine has a molecular weight of 372.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine is sourced from PubChem (CID 141429794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).