[5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone

C17H27ClN6O — CID 75584345

IUPAC[5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)CN1CCN(C(=O)C2NNNC2Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H27ClN6O/c1-12(2)11-23-6-8-24(9-7-23)17(25)15-16(21-22-20-15)19-14-5-3-4-13(18)10-14/h3-5,10,12,15-16,19-22H,6-9,11H2,1-2H3
InChIKeyIOYZKROEVSWKPI-UHFFFAOYSA-N
MW366.90 g/mol
LogP0.86
Rot. Bonds5

About [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone

[5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 75584345) has the molecular formula C17H27ClN6O and a molecular weight of 366.90 g/mol. Its IUPAC name is [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID75584345
Molecular FormulaC17H27ClN6O
Molecular Weight366.90 g/mol
Exact Mass366.19
IUPAC Name[5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)CN1CCN(C(=O)C2NNNC2Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H27ClN6O/c1-12(2)11-23-6-8-24(9-7-23)17(25)15-16(21-22-20-15)19-14-5-3-4-13(18)10-14/h3-5,10,12,15-16,19-22H,6-9,11H2,1-2H3
InChIKeyIOYZKROEVSWKPI-UHFFFAOYSA-N
XLogP0.86
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-chloroanilino)triazolidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 75584329
1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one
CID 5030515
[4-(3-chloroanilino)cyclohexyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 68595067
5-(3-chloroanilino)-N-(3-chloro-4-methylphenyl)triazolidine-4-carboxamide
CID 75974366
[5-(4-chloroanilino)triazolidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 75584224
[5-(4-chloroanilino)triazolidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 75584225
2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 112765505
N-(3,5-dichlorophenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 17184931
[2-(3-chlorophenyl)cyclopropyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779940
N-(3-acetamidophenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113104003
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone (CID 75584345) is [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone is CC(C)CN1CCN(C(=O)C2NNNC2Nc2cccc(Cl)c2)CC1.
What is the InChIKey of [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is IOYZKROEVSWKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN6O/c1-12(2)11-23-6-8-24(9-7-23)17(25)15-16(21-22-20-15)19-14-5-3-4-13(18)10-14/h3-5,10,12,15-16,19-22H,6-9,11H2,1-2H3.
What are the key properties of [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
[5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 366.90 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloroanilino)triazolidin-4-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 75584345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).