1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea

C14H14F3N5O — CID 146105255

IUPAC1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea
SMILESCn1cnc(NC(=O)NC2(C(F)(F)F)CCc3ccccc32)n1
InChIInChI=1S/C14H14F3N5O/c1-22-8-18-11(21-22)19-12(23)20-13(14(15,16)17)7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
InChIKeyURSUZWLDEJJMLJ-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.34
Rot. Bonds2

About 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea

1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea (PubChem CID 146105255) has the molecular formula C14H14F3N5O and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea.

Molecular Properties

Compound Name1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea
PubChem CID146105255
Molecular FormulaC14H14F3N5O
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea
SMILESCn1cnc(NC(=O)NC2(C(F)(F)F)CCc3ccccc32)n1
InChIInChI=1S/C14H14F3N5O/c1-22-8-18-11(21-22)19-12(23)20-13(14(15,16)17)7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
InChIKeyURSUZWLDEJJMLJ-UHFFFAOYSA-N
XLogP2.34
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea?
The IUPAC name of 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea (CID 146105255) is 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea.
What is the SMILES notation for 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea?
The canonical SMILES for 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea is Cn1cnc(NC(=O)NC2(C(F)(F)F)CCc3ccccc32)n1.
What is the InChIKey of 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea?
The InChIKey is URSUZWLDEJJMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O/c1-22-8-18-11(21-22)19-12(23)20-13(14(15,16)17)7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea?
1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea has a molecular weight of 325.29 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-1,2,4-triazol-3-yl)-3-[1-(trifluoromethyl)-2,3-dihydroinden-1-yl]urea is sourced from PubChem (CID 146105255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).