1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea

C18H24FN5O2 — CID 91782729

IUPAC1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCCn1c(CO)nnc1C1CC(NC(=O)NCCc2ccccc2F)C1
InChIInChI=1S/C18H24FN5O2/c1-2-24-16(11-25)22-23-17(24)13-9-14(10-13)21-18(26)20-8-7-12-5-3-4-6-15(12)19/h3-6,13-14,25H,2,7-11H2,1H3,(H2,20,21,26)
InChIKeyJYTGBCTXUCULMV-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.72
Rot. Bonds7

About 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea

1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea (PubChem CID 91782729) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea
PubChem CID91782729
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCCn1c(CO)nnc1C1CC(NC(=O)NCCc2ccccc2F)C1
InChIInChI=1S/C18H24FN5O2/c1-2-24-16(11-25)22-23-17(24)13-9-14(10-13)21-18(26)20-8-7-12-5-3-4-6-15(12)19/h3-6,13-14,25H,2,7-11H2,1H3,(H2,20,21,26)
InChIKeyJYTGBCTXUCULMV-UHFFFAOYSA-N
XLogP1.72
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea (CID 91782729) is 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea is CCn1c(CO)nnc1C1CC(NC(=O)NCCc2ccccc2F)C1.
What is the InChIKey of 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea?
The InChIKey is JYTGBCTXUCULMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-2-24-16(11-25)22-23-17(24)13-9-14(10-13)21-18(26)20-8-7-12-5-3-4-6-15(12)19/h3-6,13-14,25H,2,7-11H2,1H3,(H2,20,21,26).
What are the key properties of 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea?
1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea has a molecular weight of 361.42 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-[2-(2-fluorophenyl)ethyl]urea is sourced from PubChem (CID 91782729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).