1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C17H15ClF3N7OS — CID 174221870

IUPAC1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCSc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NC(C)c1ncnn1-c1ncccn1
InChIInChI=1S/C17H15ClF3N7OS/c1-9(14-24-8-25-28(14)15-22-4-3-5-23-15)26-16(29)27-12-6-10(17(19,20)21)11(18)7-13(12)30-2/h3-9H,1-2H3,(H2,26,27,29)
InChIKeyWOTAZCJEMGPTMT-UHFFFAOYSA-N
MW457.87 g/mol
LogP4.33
Rot. Bonds5

About 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 174221870) has the molecular formula C17H15ClF3N7OS and a molecular weight of 457.87 g/mol. Its IUPAC name is 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID174221870
Molecular FormulaC17H15ClF3N7OS
Molecular Weight457.87 g/mol
Exact Mass457.07
IUPAC Name1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCSc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NC(C)c1ncnn1-c1ncccn1
InChIInChI=1S/C17H15ClF3N7OS/c1-9(14-24-8-25-28(14)15-22-4-3-5-23-15)26-16(29)27-12-6-10(17(19,20)21)11(18)7-13(12)30-2/h3-9H,1-2H3,(H2,26,27,29)
InChIKeyWOTAZCJEMGPTMT-UHFFFAOYSA-N
XLogP4.33
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 174221870) is 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CSc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NC(C)c1ncnn1-c1ncccn1.
What is the InChIKey of 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is WOTAZCJEMGPTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N7OS/c1-9(14-24-8-25-28(14)15-22-4-3-5-23-15)26-16(29)27-12-6-10(17(19,20)21)11(18)7-13(12)30-2/h3-9H,1-2H3,(H2,26,27,29).
What are the key properties of 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 457.87 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 174221870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).