1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea

C13H15F3N6O2 — CID 118766107

IUPAC1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(C(F)(F)F)cc1NC(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C13H15F3N6O2/c1-2-24-9-4-3-7(13(14,15)16)5-8(9)19-12(23)18-6-10-20-11(17)22-21-10/h3-5H,2,6H2,1H3,(H2,18,19,23)(H3,17,20,21,22)
InChIKeyYPWFYUFTDNSVAN-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.13
Rot. Bonds5

About 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea

1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 118766107) has the molecular formula C13H15F3N6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID118766107
Molecular FormulaC13H15F3N6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Name1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(C(F)(F)F)cc1NC(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C13H15F3N6O2/c1-2-24-9-4-3-7(13(14,15)16)5-8(9)19-12(23)18-6-10-20-11(17)22-21-10/h3-5H,2,6H2,1H3,(H2,18,19,23)(H3,17,20,21,22)
InChIKeyYPWFYUFTDNSVAN-UHFFFAOYSA-N
XLogP2.13
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-propan-2-ylurea
CID 60586531
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111474249
2-[[2-ethoxy-5-(trifluoromethyl)phenyl]carbamoylamino]-N-(2-methylpropyl)acetamide
CID 49280392
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47749828
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CID 698335
1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
CID 118775141
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzamide
CID 1251443
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97435717
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
CID 60586475
2-ethoxy-N-ethyl-5-(trifluoromethyl)aniline
CID 82262859
N-[2-[2-ethoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 47898138
N-carbamoyl-2-[2-ethoxy-5-(trifluoromethyl)anilino]acetamide
CID 47077756

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea (CID 118766107) is 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea is CCOc1ccc(C(F)(F)F)cc1NC(=O)NCc1nc(N)n[nH]1.
What is the InChIKey of 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is YPWFYUFTDNSVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2/c1-2-24-9-4-3-7(13(14,15)16)5-8(9)19-12(23)18-6-10-20-11(17)22-21-10/h3-5H,2,6H2,1H3,(H2,18,19,23)(H3,17,20,21,22).
What are the key properties of 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?
1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 344.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118766107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).