N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide

C22H25ClN6O — CID 167891005

IUPACN-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide
SMILESCCn1nncc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C22H25ClN6O/c1-2-29-21(15-24-26-29)22(30)25-18-8-9-20(19(23)14-18)28-12-10-27(11-13-28)16-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13,16H2,1H3,(H,25,30)
InChIKeyVUSZWFNGLMFIHV-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.53
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide

N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide (PubChem CID 167891005) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide
PubChem CID167891005
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide
SMILESCCn1nncc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C22H25ClN6O/c1-2-29-21(15-24-26-29)22(30)25-18-8-9-20(19(23)14-18)28-12-10-27(11-13-28)16-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13,16H2,1H3,(H,25,30)
InChIKeyVUSZWFNGLMFIHV-UHFFFAOYSA-N
XLogP3.53
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
CID 86875192
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 46830361
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea
CID 167854806
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 2997299
2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide
CID 42752940
N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide
CID 42679896
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
N-[3-amino-4-(4-ethylpiperazin-1-yl)phenyl]-2-chlorobenzamide
CID 91676128
1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea
CID 18871059
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858806
ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 142648033

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide (CID 167891005) is N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide is CCn1nncc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide?
The InChIKey is VUSZWFNGLMFIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-2-29-21(15-24-26-29)22(30)25-18-8-9-20(19(23)14-18)28-12-10-27(11-13-28)16-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13,16H2,1H3,(H,25,30).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide has a molecular weight of 424.94 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide is sourced from PubChem (CID 167891005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).