1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea

C12H21N5O — CID 122131658

IUPAC1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea
SMILESCC(C)(C)n1ncnc1NC(=O)NC1CCCC1
InChIInChI=1S/C12H21N5O/c1-12(2,3)17-10(13-8-14-17)16-11(18)15-9-6-4-5-7-9/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16,18)
InChIKeyYNSDIGUJSQGXEM-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.10
Rot. Bonds2

About 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea

1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea (PubChem CID 122131658) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea
PubChem CID122131658
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea
SMILESCC(C)(C)n1ncnc1NC(=O)NC1CCCC1
InChIInChI=1S/C12H21N5O/c1-12(2,3)17-10(13-8-14-17)16-11(18)15-9-6-4-5-7-9/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16,18)
InChIKeyYNSDIGUJSQGXEM-UHFFFAOYSA-N
XLogP2.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea?
The IUPAC name of 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea (CID 122131658) is 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea.
What is the SMILES notation for 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea?
The canonical SMILES for 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea is CC(C)(C)n1ncnc1NC(=O)NC1CCCC1.
What is the InChIKey of 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea?
The InChIKey is YNSDIGUJSQGXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-12(2,3)17-10(13-8-14-17)16-11(18)15-9-6-4-5-7-9/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16,18).
What are the key properties of 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea?
1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea has a molecular weight of 251.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-cyclopentylurea is sourced from PubChem (CID 122131658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).