1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C16H18F3N5O — CID 97284585

IUPAC1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCn1ncnc1[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C1CC1
InChIInChI=1S/C16H18F3N5O/c1-2-24-14(20-9-21-24)13(10-7-8-10)23-15(25)22-12-6-4-3-5-11(12)16(17,18)19/h3-6,9-10,13H,2,7-8H2,1H3,(H2,22,23,25)/t13-/m1/s1
InChIKeyYAAWLUYAHNVPAH-CYBMUJFWSA-N
MW353.35 g/mol
LogP3.59
Rot. Bonds5

About 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 97284585) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID97284585
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCn1ncnc1[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C1CC1
InChIInChI=1S/C16H18F3N5O/c1-2-24-14(20-9-21-24)13(10-7-8-10)23-15(25)22-12-6-4-3-5-11(12)16(17,18)19/h3-6,9-10,13H,2,7-8H2,1H3,(H2,22,23,25)/t13-/m1/s1
InChIKeyYAAWLUYAHNVPAH-CYBMUJFWSA-N
XLogP3.59
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide
CID 91794119
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxycyclohexane-1-carboxamide
CID 124753495
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-pyridin-4-ylsulfanylacetamide
CID 91778065
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(2H-tetrazol-5-yl)benzamide
CID 118793931
3-chloro-N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 126427323
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 91796045
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
CID 125161410
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97435717
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide
CID 126442842
N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
CID 126446578
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
1-(4-chloro-2-ethylphenyl)-3-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]urea
CID 126450388

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 97284585) is 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is CCn1ncnc1[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C1CC1.
What is the InChIKey of 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is YAAWLUYAHNVPAH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-2-24-14(20-9-21-24)13(10-7-8-10)23-15(25)22-12-6-4-3-5-11(12)16(17,18)19/h3-6,9-10,13H,2,7-8H2,1H3,(H2,22,23,25)/t13-/m1/s1.
What are the key properties of 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 353.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 97284585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).