[(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

C14H23N5O — CID 119061428

IUPAC[(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESCCCC[C@@H]1C[C@@H]1C(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C14H23N5O/c1-2-3-4-11-9-12(11)13(20)18-5-7-19(8-6-18)14-15-10-16-17-14/h10-12H,2-9H2,1H3,(H,15,16,17)/t11-,12+/m1/s1
InChIKeyQUIDWTZVQJNLJL-NEPJUHHUSA-N
MW277.37 g/mol
LogP1.28
Rot. Bonds5

About [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

[(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (PubChem CID 119061428) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
PubChem CID119061428
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name[(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESCCCC[C@@H]1C[C@@H]1C(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C14H23N5O/c1-2-3-4-11-9-12(11)13(20)18-5-7-19(8-6-18)14-15-10-16-17-14/h10-12H,2-9H2,1H3,(H,15,16,17)/t11-,12+/m1/s1
InChIKeyQUIDWTZVQJNLJL-NEPJUHHUSA-N
XLogP1.28
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 141318848
2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 118769757
3-(1-methylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118794592
1-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxylic acid
CID 175941720
2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 125157593
[(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone
CID 46991211
(5R)-1-cyclopentyl-5-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]piperidin-2-one
CID 126451283
(5-cyclohexyl-1H-pyrazol-4-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 118765935
formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone
CID 171339698
2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid
CID 154905343
(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 124756386
3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118789724

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (CID 119061428) is [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is CCCC[C@@H]1C[C@@H]1C(=O)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is QUIDWTZVQJNLJL-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23N5O/c1-2-3-4-11-9-12(11)13(20)18-5-7-19(8-6-18)14-15-10-16-17-14/h10-12H,2-9H2,1H3,(H,15,16,17)/t11-,12+/m1/s1.
What are the key properties of [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
[(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 277.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 119061428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).