1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea

C14H23N5O — CID 129347334

IUPAC1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea
SMILESCC(C)n1ncnc1NC(=O)N[C@H]1CC12CCCCC2
InChIInChI=1S/C14H23N5O/c1-10(2)19-12(15-9-16-19)18-13(20)17-11-8-14(11)6-4-3-5-7-14/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18,20)/t11-/m0/s1
InChIKeyRGBHMXDJAAHZBF-NSHDSACASA-N
MW277.37 g/mol
LogP2.70
Rot. Bonds3

About 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea

1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea (PubChem CID 129347334) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea
PubChem CID129347334
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea
SMILESCC(C)n1ncnc1NC(=O)N[C@H]1CC12CCCCC2
InChIInChI=1S/C14H23N5O/c1-10(2)19-12(15-9-16-19)18-13(20)17-11-8-14(11)6-4-3-5-7-14/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18,20)/t11-/m0/s1
InChIKeyRGBHMXDJAAHZBF-NSHDSACASA-N
XLogP2.70
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea?
The IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea (CID 129347334) is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea.
What is the SMILES notation for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea?
The canonical SMILES for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea is CC(C)n1ncnc1NC(=O)N[C@H]1CC12CCCCC2.
What is the InChIKey of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea?
The InChIKey is RGBHMXDJAAHZBF-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N5O/c1-10(2)19-12(15-9-16-19)18-13(20)17-11-8-14(11)6-4-3-5-7-14/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18,20)/t11-/m0/s1.
What are the key properties of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea?
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea has a molecular weight of 277.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-[(2S)-spiro[2.5]octan-2-yl]urea is sourced from PubChem (CID 129347334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).