3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one

C17H27N7O — CID 70759277

IUPAC3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCCCCn1ccnc1C1CCN(C(=O)CCc2nc(N)n[nH]2)CC1
InChIInChI=1S/C17H27N7O/c1-2-3-9-24-12-8-19-16(24)13-6-10-23(11-7-13)15(25)5-4-14-20-17(18)22-21-14/h8,12-13H,2-7,9-11H2,1H3,(H3,18,20,21,22)
InChIKeyDMRNUCMEUJGHCP-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.72
Rot. Bonds7

About 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one

3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 70759277) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID70759277
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCCCCn1ccnc1C1CCN(C(=O)CCc2nc(N)n[nH]2)CC1
InChIInChI=1S/C17H27N7O/c1-2-3-9-24-12-8-19-16(24)13-6-10-23(11-7-13)15(25)5-4-14-20-17(18)22-21-14/h8,12-13H,2-7,9-11H2,1H3,(H3,18,20,21,22)
InChIKeyDMRNUCMEUJGHCP-UHFFFAOYSA-N
XLogP1.72
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-(2-imidazol-1-ylethyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53505813
4-(2-methylimidazol-1-yl)-N-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)butanamide
CID 56786966
3-(1H-imidazol-2-yl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperidine
CID 70763873
4-imidazol-1-yl-1-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
CID 71872794
4-(2-methylimidazol-1-yl)-1-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
CID 71872806
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72142705
4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
CID 72871457
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 72899496
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 86769639
1-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclopropanamine
CID 72851669
N,N-dimethyl-3-(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine
CID 72888327
[3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)-3-oxopropyl]amine dihydrochloride
CID 72893405

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one (CID 70759277) is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one is CCCCn1ccnc1C1CCN(C(=O)CCc2nc(N)n[nH]2)CC1.
What is the InChIKey of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is DMRNUCMEUJGHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-2-3-9-24-12-8-19-16(24)13-6-10-23(11-7-13)15(25)5-4-14-20-17(18)22-21-14/h8,12-13H,2-7,9-11H2,1H3,(H3,18,20,21,22).
What are the key properties of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one?
3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70759277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).