1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea

C15H16F3N5O — CID 99635131

IUPAC1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea
SMILESO=C(NCc1nncn1C1CC1)N[C@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)13(10-4-2-1-3-5-10)21-14(24)19-8-12-22-20-9-23(12)11-6-7-11/h1-5,9,11,13H,6-8H2,(H2,19,21,24)/t13-/m1/s1
InChIKeyJVTYZLXGRVXGGS-CYBMUJFWSA-N
MW339.32 g/mol
LogP2.72
Rot. Bonds5

About 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea

1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea (PubChem CID 99635131) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea
PubChem CID99635131
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea
SMILESO=C(NCc1nncn1C1CC1)N[C@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)13(10-4-2-1-3-5-10)21-14(24)19-8-12-22-20-9-23(12)11-6-7-11/h1-5,9,11,13H,6-8H2,(H2,19,21,24)/t13-/m1/s1
InChIKeyJVTYZLXGRVXGGS-CYBMUJFWSA-N
XLogP2.72
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea?
The IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea (CID 99635131) is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea.
What is the SMILES notation for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea?
The canonical SMILES for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea is O=C(NCc1nncn1C1CC1)N[C@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea?
The InChIKey is JVTYZLXGRVXGGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16F3N5O/c16-15(17,18)13(10-4-2-1-3-5-10)21-14(24)19-8-12-22-20-9-23(12)11-6-7-11/h1-5,9,11,13H,6-8H2,(H2,19,21,24)/t13-/m1/s1.
What are the key properties of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea?
1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea has a molecular weight of 339.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea is sourced from PubChem (CID 99635131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).