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

C14H14F5N5O — CID 72923163

IUPAC1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea
SMILESCc1nc(C)n(CCNC(=O)Nc2cc(F)c(C(F)(F)F)cc2F)n1
InChIInChI=1S/C14H14F5N5O/c1-7-21-8(2)24(23-7)4-3-20-13(25)22-12-6-10(15)9(5-11(12)16)14(17,18)19/h5-6H,3-4H2,1-2H3,(H2,20,22,25)
InChIKeyNLYTXCXRAFCSKN-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.01
Rot. Bonds4

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

1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea (PubChem CID 72923163) has the molecular formula C14H14F5N5O and a molecular weight of 363.29 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea
PubChem CID72923163
Molecular FormulaC14H14F5N5O
Molecular Weight363.29 g/mol
Exact Mass363.11
IUPAC Name1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea
SMILESCc1nc(C)n(CCNC(=O)Nc2cc(F)c(C(F)(F)F)cc2F)n1
InChIInChI=1S/C14H14F5N5O/c1-7-21-8(2)24(23-7)4-3-20-13(25)22-12-6-10(15)9(5-11(12)16)14(17,18)19/h5-6H,3-4H2,1-2H3,(H2,20,22,25)
InChIKeyNLYTXCXRAFCSKN-UHFFFAOYSA-N
XLogP3.01
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,5-difluoro-4-(trifluoromethyl)phenyl]acetamide
CID 14148742
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72917481
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
CID 72891236
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 72911944
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea
CID 72885852
N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide
CID 118783002
(2R)-2-(dimethylamino)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 97117026
2-(dimethylamino)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 72844365
1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121078344
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-fluoro-2-hydroxybenzamide
CID 91777209
(2R)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 97149299
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[2-[8-fluoro-4-oxo-2-(trifluoromethyl)quinolin-1-yl]ethyl]acetamide
CID 92564912

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea?
The IUPAC name of 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea (CID 72923163) is 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea?
The canonical SMILES for 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea is Cc1nc(C)n(CCNC(=O)Nc2cc(F)c(C(F)(F)F)cc2F)n1.
What is the InChIKey of 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea?
The InChIKey is NLYTXCXRAFCSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5N5O/c1-7-21-8(2)24(23-7)4-3-20-13(25)22-12-6-10(15)9(5-11(12)16)14(17,18)19/h5-6H,3-4H2,1-2H3,(H2,20,22,25).
What are the key properties of 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea?
1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea has a molecular weight of 363.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea is sourced from PubChem (CID 72923163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).