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

C13H18N6O — CID 70763873

IUPAC1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C13H18N6O/c20-12(3-7-18-9-16-17-10-18)19-6-1-2-11(8-19)13-14-4-5-15-13/h4-5,9-11H,1-3,6-8H2,(H,14,15)
InChIKeySFBNNEMUSVPDEL-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.80
Rot. Bonds4

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

1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (PubChem CID 70763873) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
PubChem CID70763873
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C13H18N6O/c20-12(3-7-18-9-16-17-10-18)19-6-1-2-11(8-19)13-14-4-5-15-13/h4-5,9-11H,1-3,6-8H2,(H,14,15)
InChIKeySFBNNEMUSVPDEL-UHFFFAOYSA-N
XLogP0.80
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-imidazol-1-ylethyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53505813
N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 71880820
N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-4-(1,2,4-triazol-1-yl)butanamide
CID 72149987
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 86769639
4-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-2-imidazolidinone
CID 70773690
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
3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine
CID 72926642
4-(1H-imidazol-2-yl)-1-(pyrrolidin-3-ylacetyl)piperidine
CID 77094981
3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 99972068
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 125443784
N-[3-(1H-imidazol-1-yl)propyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide
CID 42197612

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (CID 70763873) is 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is O=C(CCn1cnnc1)N1CCCC(c2ncc[nH]2)C1.
What is the InChIKey of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is SFBNNEMUSVPDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c20-12(3-7-18-9-16-17-10-18)19-6-1-2-11(8-19)13-14-4-5-15-13/h4-5,9-11H,1-3,6-8H2,(H,14,15).
What are the key properties of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 274.33 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 70763873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).