3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C10H12F2N6OS — CID 167861219

IUPAC3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCN(Cc1ncnn1C)C(=O)Nc1nc(C(F)F)cs1
InChIInChI=1S/C10H12F2N6OS/c1-17(3-7-13-5-14-18(7)2)10(19)16-9-15-6(4-20-9)8(11)12/h4-5,8H,3H2,1-2H3,(H,15,16,19)
InChIKeyWNHHWORZTKWARJ-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.87
Rot. Bonds4

About 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 167861219) has the molecular formula C10H12F2N6OS and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID167861219
Molecular FormulaC10H12F2N6OS
Molecular Weight302.31 g/mol
Exact Mass302.08
IUPAC Name3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCN(Cc1ncnn1C)C(=O)Nc1nc(C(F)F)cs1
InChIInChI=1S/C10H12F2N6OS/c1-17(3-7-13-5-14-18(7)2)10(19)16-9-15-6(4-20-9)8(11)12/h4-5,8H,3H2,1-2H3,(H,15,16,19)
InChIKeyWNHHWORZTKWARJ-UHFFFAOYSA-N
XLogP1.87
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 167861219) is 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is CN(Cc1ncnn1C)C(=O)Nc1nc(C(F)F)cs1.
What is the InChIKey of 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is WNHHWORZTKWARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N6OS/c1-17(3-7-13-5-14-18(7)2)10(19)16-9-15-6(4-20-9)8(11)12/h4-5,8H,3H2,1-2H3,(H,15,16,19).
What are the key properties of 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 302.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 167861219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).