[4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone

C22H30N6O3 — CID 24803138

IUPAC[4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone
SMILESNc1nncn1C(=O)N1CCN(C(=O)c2cccc(OCCC3CCCCC3)c2)CC1
InChIInChI=1S/C22H30N6O3/c23-21-25-24-16-28(21)22(30)27-12-10-26(11-13-27)20(29)18-7-4-8-19(15-18)31-14-9-17-5-2-1-3-6-17/h4,7-8,15-17H,1-3,5-6,9-14H2,(H2,23,25)
InChIKeyVFTQMXIMGXBWIL-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.64
Rot. Bonds5

About [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone

[4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone (PubChem CID 24803138) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone
PubChem CID24803138
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name[4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone
SMILESNc1nncn1C(=O)N1CCN(C(=O)c2cccc(OCCC3CCCCC3)c2)CC1
InChIInChI=1S/C22H30N6O3/c23-21-25-24-16-28(21)22(30)27-12-10-26(11-13-27)20(29)18-7-4-8-19(15-18)31-14-9-17-5-2-1-3-6-17/h4,7-8,15-17H,1-3,5-6,9-14H2,(H2,23,25)
InChIKeyVFTQMXIMGXBWIL-UHFFFAOYSA-N
XLogP2.64
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone with MolForge

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Related Compounds

1-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 58347743
3-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]pyrazine-2-carboxylic acid
CID 58347948
1-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-(5-hydroxy-3-pyridinyl)ethanone
CID 58347663
4-[3-(2-cyclohexylethoxy)benzoyl]-N-(6-oxo-1H-pyridazin-3-yl)piperazine-1-carboxamide
CID 67313518
3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid
CID 58347545
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide
CID 88927150
[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 53037993
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
1-[4-[3-(cyclohexylmethoxy)benzoyl]piperazin-1-yl]-2-pyridazin-3-ylethanone
CID 58347728
3-cyclohexyl-1-[4-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 55915816
[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533244

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone?
The IUPAC name of [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone (CID 24803138) is [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone.
What is the SMILES notation for [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone?
The canonical SMILES for [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone is Nc1nncn1C(=O)N1CCN(C(=O)c2cccc(OCCC3CCCCC3)c2)CC1.
What is the InChIKey of [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone?
The InChIKey is VFTQMXIMGXBWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c23-21-25-24-16-28(21)22(30)27-12-10-26(11-13-27)20(29)18-7-4-8-19(15-18)31-14-9-17-5-2-1-3-6-17/h4,7-8,15-17H,1-3,5-6,9-14H2,(H2,23,25).
What are the key properties of [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone?
[4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone has a molecular weight of 426.52 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone is sourced from PubChem (CID 24803138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).