4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide

C19H21ClN8 — CID 122098088

IUPAC4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1nc(-c2ccccn2)n[nH]1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN8/c20-14-4-6-15(7-5-14)27-9-11-28(12-10-27)19(21)23-13-17-24-18(26-25-17)16-3-1-2-8-22-16/h1-8H,9-13H2,(H2,21,23)(H,24,25,26)
InChIKeyBLBSZCCWIUIOBF-UHFFFAOYSA-N
MW396.89 g/mol
LogP2.16
Rot. Bonds4

About 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide (PubChem CID 122098088) has the molecular formula C19H21ClN8 and a molecular weight of 396.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide
PubChem CID122098088
Molecular FormulaC19H21ClN8
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Name4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1nc(-c2ccccn2)n[nH]1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN8/c20-14-4-6-15(7-5-14)27-9-11-28(12-10-27)19(21)23-13-17-24-18(26-25-17)16-3-1-2-8-22-16/h1-8H,9-13H2,(H2,21,23)(H,24,25,26)
InChIKeyBLBSZCCWIUIOBF-UHFFFAOYSA-N
XLogP2.16
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide (CID 122098088) is 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide is N/C(=N\Cc1nc(-c2ccccn2)n[nH]1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is BLBSZCCWIUIOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN8/c20-14-4-6-15(7-5-14)27-9-11-28(12-10-27)19(21)23-13-17-24-18(26-25-17)16-3-1-2-8-22-16/h1-8H,9-13H2,(H2,21,23)(H,24,25,26).
What are the key properties of 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide?
4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 396.89 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 122098088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).