1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C17H15F3N6O — CID 43817788

IUPAC1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccccc1C(F)(F)F)c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C17H15F3N6O/c1-10(14-24-15(26-25-14)11-5-4-8-21-9-11)22-16(27)23-13-7-3-2-6-12(13)17(18,19)20/h2-10H,1H3,(H2,22,23,27)(H,24,25,26)
InChIKeyKLPJWVZVEYVNMJ-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.77
Rot. Bonds4

About 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 43817788) has the molecular formula C17H15F3N6O and a molecular weight of 376.34 g/mol. Its IUPAC name is 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID43817788
Molecular FormulaC17H15F3N6O
Molecular Weight376.34 g/mol
Exact Mass376.13
IUPAC Name1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccccc1C(F)(F)F)c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C17H15F3N6O/c1-10(14-24-15(26-25-14)11-5-4-8-21-9-11)22-16(27)23-13-7-3-2-6-12(13)17(18,19)20/h2-10H,1H3,(H2,22,23,27)(H,24,25,26)
InChIKeyKLPJWVZVEYVNMJ-UHFFFAOYSA-N
XLogP3.77
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 43817788) is 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is CC(NC(=O)Nc1ccccc1C(F)(F)F)c1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is KLPJWVZVEYVNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O/c1-10(14-24-15(26-25-14)11-5-4-8-21-9-11)22-16(27)23-13-7-3-2-6-12(13)17(18,19)20/h2-10H,1H3,(H2,22,23,27)(H,24,25,26).
What are the key properties of 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 376.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 43817788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).