1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea

C14H14F3N5O2 — CID 174347556

IUPAC1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea
SMILESO=C(NCc1cn(-c2cccc(OC(F)(F)F)c2)nn1)NC1CC1
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)24-12-3-1-2-11(6-12)22-8-10(20-21-22)7-18-13(23)19-9-4-5-9/h1-3,6,8-9H,4-5,7H2,(H2,18,19,23)
InChIKeyAUAQXARQCZZXME-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.13
Rot. Bonds5

About 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea

1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea (PubChem CID 174347556) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea
PubChem CID174347556
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Name1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea
SMILESO=C(NCc1cn(-c2cccc(OC(F)(F)F)c2)nn1)NC1CC1
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)24-12-3-1-2-11(6-12)22-8-10(20-21-22)7-18-13(23)19-9-4-5-9/h1-3,6,8-9H,4-5,7H2,(H2,18,19,23)
InChIKeyAUAQXARQCZZXME-UHFFFAOYSA-N
XLogP2.13
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea (CID 174347556) is 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea is O=C(NCc1cn(-c2cccc(OC(F)(F)F)c2)nn1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea?
The InChIKey is AUAQXARQCZZXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c15-14(16,17)24-12-3-1-2-11(6-12)22-8-10(20-21-22)7-18-13(23)19-9-4-5-9/h1-3,6,8-9H,4-5,7H2,(H2,18,19,23).
What are the key properties of 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea?
1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea has a molecular weight of 341.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]urea is sourced from PubChem (CID 174347556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).