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

C15H23N5O2 — CID 167893604

IUPAC[(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H]1C1CCOCC1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C15H23N5O2/c21-14(13-9-12(13)11-1-7-22-8-2-11)19-3-5-20(6-4-19)15-16-10-17-18-15/h10-13H,1-9H2,(H,16,17,18)/t12-,13+/m0/s1
InChIKeyNYCBKYINBLDDAW-QWHCGFSZSA-N
MW305.38 g/mol
LogP0.52
Rot. Bonds3

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

[(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (PubChem CID 167893604) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is [(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
PubChem CID167893604
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name[(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H]1C1CCOCC1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C15H23N5O2/c21-14(13-9-12(13)11-1-7-22-8-2-11)19-3-5-20(6-4-19)15-16-10-17-18-15/h10-13H,1-9H2,(H,16,17,18)/t12-,13+/m0/s1
InChIKeyNYCBKYINBLDDAW-QWHCGFSZSA-N
XLogP0.52
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (CID 167893604) is [(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is O=C([C@@H]1C[C@H]1C1CCOCC1)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of [(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is NYCBKYINBLDDAW-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N5O2/c21-14(13-9-12(13)11-1-7-22-8-2-11)19-3-5-20(6-4-19)15-16-10-17-18-15/h10-13H,1-9H2,(H,16,17,18)/t12-,13+/m0/s1.
What are the key properties of [(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
[(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 305.38 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 167893604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).