[4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone

C19H19ClN6O — CID 56737354

IUPAC[4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESNc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c(-n2cnnc2)c1
InChIInChI=1S/C19H19ClN6O/c20-15-3-1-2-14(10-15)19(27)25-8-6-24(7-9-25)17-5-4-16(21)11-18(17)26-12-22-23-13-26/h1-5,10-13H,6-9,21H2
InChIKeyAJWIEARXDFKRKF-UHFFFAOYSA-N
MW382.86 g/mol
LogP2.47
Rot. Bonds3

About [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone

[4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 56737354) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone
PubChem CID56737354
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name[4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESNc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c(-n2cnnc2)c1
InChIInChI=1S/C19H19ClN6O/c20-15-3-1-2-14(10-15)19(27)25-8-6-24(7-9-25)17-5-4-16(21)11-18(17)26-12-22-23-13-26/h1-5,10-13H,6-9,21H2
InChIKeyAJWIEARXDFKRKF-UHFFFAOYSA-N
XLogP2.47
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120619947
[4-(2-bromo-4-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113079484
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
(3-chlorophenyl)-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077645
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080198
[4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 96693276
4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline
CID 56737337
6-[4-(3-chlorobenzoyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 133335007

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone (CID 56737354) is [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone is Nc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c(-n2cnnc2)c1.
What is the InChIKey of [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is AJWIEARXDFKRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c20-15-3-1-2-14(10-15)19(27)25-8-6-24(7-9-25)17-5-4-16(21)11-18(17)26-12-22-23-13-26/h1-5,10-13H,6-9,21H2.
What are the key properties of [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone?
[4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 382.86 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 56737354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).