1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea

C19H15F3N8O — CID 141138589

IUPAC1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESNc1cncn1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2-n2ccnn2)cc1
InChIInChI=1S/C19H15F3N8O/c20-19(21,22)12-1-6-16(30-8-7-25-28-30)15(9-12)27-18(31)26-13-2-4-14(5-3-13)29-11-24-10-17(29)23/h1-11H,23H2,(H2,26,27,31)
InChIKeyVXZMCRNDSCDMOF-UHFFFAOYSA-N
MW428.38 g/mol
LogP3.70
Rot. Bonds4

About 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 141138589) has the molecular formula C19H15F3N8O and a molecular weight of 428.38 g/mol. Its IUPAC name is 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
PubChem CID141138589
Molecular FormulaC19H15F3N8O
Molecular Weight428.38 g/mol
Exact Mass428.13
IUPAC Name1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESNc1cncn1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2-n2ccnn2)cc1
InChIInChI=1S/C19H15F3N8O/c20-19(21,22)12-1-6-16(30-8-7-25-28-30)15(9-12)27-18(31)26-13-2-4-14(5-3-13)29-11-24-10-17(29)23/h1-11H,23H2,(H2,26,27,31)
InChIKeyVXZMCRNDSCDMOF-UHFFFAOYSA-N
XLogP3.70
TPSA115.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide
CID 11590915
1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 78321644
N-methyl-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11540549
1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 24858253
1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 24859990
1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 24859989
1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea
CID 5092912
4-pyrazol-1-yl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725796
1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 172916328
1-[(1S,2S)-2-imidazol-1-ylcyclopentyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 96525218
1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 90371623
[2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]carbamic acid
CID 91169911

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 141138589) is 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is Nc1cncn1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2-n2ccnn2)cc1.
What is the InChIKey of 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is VXZMCRNDSCDMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8O/c20-19(21,22)12-1-6-16(30-8-7-25-28-30)15(9-12)27-18(31)26-13-2-4-14(5-3-13)29-11-24-10-17(29)23/h1-11H,23H2,(H2,26,27,31).
What are the key properties of 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 428.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-aminoimidazol-1-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 141138589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).