1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea

C9H9F3N6OS — CID 138025060

IUPAC1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(CNC(=O)Nc2ncc(C(F)(F)F)s2)n[nH]1
InChIInChI=1S/C9H9F3N6OS/c1-4-15-6(18-17-4)3-13-7(19)16-8-14-2-5(20-8)9(10,11)12/h2H,3H2,1H3,(H,15,17,18)(H2,13,14,16,19)
InChIKeyUIZTUDOBUMJVHU-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.91
Rot. Bonds3

About 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea

1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea (PubChem CID 138025060) has the molecular formula C9H9F3N6OS and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea
PubChem CID138025060
Molecular FormulaC9H9F3N6OS
Molecular Weight306.27 g/mol
Exact Mass306.05
IUPAC Name1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(CNC(=O)Nc2ncc(C(F)(F)F)s2)n[nH]1
InChIInChI=1S/C9H9F3N6OS/c1-4-15-6(18-17-4)3-13-7(19)16-8-14-2-5(20-8)9(10,11)12/h2H,3H2,1H3,(H,15,17,18)(H2,13,14,16,19)
InChIKeyUIZTUDOBUMJVHU-UHFFFAOYSA-N
XLogP1.91
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea (CID 138025060) is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea is Cc1nc(CNC(=O)Nc2ncc(C(F)(F)F)s2)n[nH]1.
What is the InChIKey of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is UIZTUDOBUMJVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6OS/c1-4-15-6(18-17-4)3-13-7(19)16-8-14-2-5(20-8)9(10,11)12/h2H,3H2,1H3,(H,15,17,18)(H2,13,14,16,19).
What are the key properties of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 306.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 138025060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).