1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea

C8H13N5O — CID 116656324

IUPAC1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESO=C(NCc1ncn[nH]1)NC1CCC1
InChIInChI=1S/C8H13N5O/c14-8(12-6-2-1-3-6)9-4-7-10-5-11-13-7/h5-6H,1-4H2,(H2,9,12,14)(H,10,11,13)
InChIKeyYFIZUKHXGZIZSH-UHFFFAOYSA-N
MW195.23 g/mol
LogP0.16
Rot. Bonds3

About 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea

1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 116656324) has the molecular formula C8H13N5O and a molecular weight of 195.23 g/mol. Its IUPAC name is 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID116656324
Molecular FormulaC8H13N5O
Molecular Weight195.23 g/mol
Exact Mass195.11
IUPAC Name1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESO=C(NCc1ncn[nH]1)NC1CCC1
InChIInChI=1S/C8H13N5O/c14-8(12-6-2-1-3-6)9-4-7-10-5-11-13-7/h5-6H,1-4H2,(H2,9,12,14)(H,10,11,13)
InChIKeyYFIZUKHXGZIZSH-UHFFFAOYSA-N
XLogP0.16
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 116656324) is 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea is O=C(NCc1ncn[nH]1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is YFIZUKHXGZIZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O/c14-8(12-6-2-1-3-6)9-4-7-10-5-11-13-7/h5-6H,1-4H2,(H2,9,12,14)(H,10,11,13).
What are the key properties of 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 195.23 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 116656324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).