1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C9H7ClF3N5OS — CID 141243048

IUPAC1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)NC1(Cl)C=CC=CN1
InChIInChI=1S/C9H7ClF3N5OS/c10-8(3-1-2-4-14-8)16-6(19)15-7-18-17-5(20-7)9(11,12)13/h1-4,14H,(H2,15,16,18,19)
InChIKeyTUSDFBWLZBOMSF-UHFFFAOYSA-N
MW325.70 g/mol
LogP2.24
Rot. Bonds2

About 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 141243048) has the molecular formula C9H7ClF3N5OS and a molecular weight of 325.70 g/mol. Its IUPAC name is 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID141243048
Molecular FormulaC9H7ClF3N5OS
Molecular Weight325.70 g/mol
Exact Mass325.00
IUPAC Name1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)NC1(Cl)C=CC=CN1
InChIInChI=1S/C9H7ClF3N5OS/c10-8(3-1-2-4-14-8)16-6(19)15-7-18-17-5(20-7)9(11,12)13/h1-4,14H,(H2,15,16,18,19)
InChIKeyTUSDFBWLZBOMSF-UHFFFAOYSA-N
XLogP2.24
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.70
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 141243048) is 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(C(F)(F)F)s1)NC1(Cl)C=CC=CN1.
What is the InChIKey of 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is TUSDFBWLZBOMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N5OS/c10-8(3-1-2-4-14-8)16-6(19)15-7-18-17-5(20-7)9(11,12)13/h1-4,14H,(H2,15,16,18,19).
What are the key properties of 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 325.70 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 141243048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).