1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C16H13F3IN7O — CID 174221857

IUPAC1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(C(F)(F)F)cc1I)c1ncnn1-c1ncccn1
InChIInChI=1S/C16H13F3IN7O/c1-9(13-23-8-24-27(13)14-21-5-2-6-22-14)25-15(28)26-12-4-3-10(7-11(12)20)16(17,18)19/h2-9H,1H3,(H2,25,26,28)
InChIKeySNNHQASNKDRNQR-UHFFFAOYSA-N
MW503.23 g/mol
LogP3.56
Rot. Bonds4

About 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 174221857) has the molecular formula C16H13F3IN7O and a molecular weight of 503.23 g/mol. Its IUPAC name is 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID174221857
Molecular FormulaC16H13F3IN7O
Molecular Weight503.23 g/mol
Exact Mass503.02
IUPAC Name1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(C(F)(F)F)cc1I)c1ncnn1-c1ncccn1
InChIInChI=1S/C16H13F3IN7O/c1-9(13-23-8-24-27(13)14-21-5-2-6-22-14)25-15(28)26-12-4-3-10(7-11(12)20)16(17,18)19/h2-9H,1H3,(H2,25,26,28)
InChIKeySNNHQASNKDRNQR-UHFFFAOYSA-N
XLogP3.56
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.23
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 174221857) is 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)Nc1ccc(C(F)(F)F)cc1I)c1ncnn1-c1ncccn1.
What is the InChIKey of 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is SNNHQASNKDRNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3IN7O/c1-9(13-23-8-24-27(13)14-21-5-2-6-22-14)25-15(28)26-12-4-3-10(7-11(12)20)16(17,18)19/h2-9H,1H3,(H2,25,26,28).
What are the key properties of 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 503.23 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 174221857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).