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

C16H17FN6OS — CID 75371858

IUPAC1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)n[nH]1
InChIInChI=1S/C16H17FN6OS/c1-9-3-4-11(6-13(9)17)5-12-7-19-16(25-12)21-15(24)18-8-14-20-10(2)22-23-14/h3-4,6-7H,5,8H2,1-2H3,(H,20,22,23)(H2,18,19,21,24)
InChIKeyVYSDNUUHFORUEF-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.93
Rot. Bonds5

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

1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 75371858) has the molecular formula C16H17FN6OS and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID75371858
Molecular FormulaC16H17FN6OS
Molecular Weight360.42 g/mol
Exact Mass360.12
IUPAC Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)n[nH]1
InChIInChI=1S/C16H17FN6OS/c1-9-3-4-11(6-13(9)17)5-12-7-19-16(25-12)21-15(24)18-8-14-20-10(2)22-23-14/h3-4,6-7H,5,8H2,1-2H3,(H,20,22,23)(H2,18,19,21,24)
InChIKeyVYSDNUUHFORUEF-UHFFFAOYSA-N
XLogP2.93
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (CID 75371858) is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is Cc1nc(CNC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)n[nH]1.
What is the InChIKey of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is VYSDNUUHFORUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6OS/c1-9-3-4-11(6-13(9)17)5-12-7-19-16(25-12)21-15(24)18-8-14-20-10(2)22-23-14/h3-4,6-7H,5,8H2,1-2H3,(H,20,22,23)(H2,18,19,21,24).
What are the key properties of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 360.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 75371858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).