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

C22H21FN6OS — CID 78874833

IUPAC1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESCc1ccc(Cc2cnc(NC(=O)NCc3ccc(Cn4cncn4)cc3)s2)cc1F
InChIInChI=1S/C22H21FN6OS/c1-15-2-3-18(9-20(15)23)8-19-11-26-22(31-19)28-21(30)25-10-16-4-6-17(7-5-16)12-29-14-24-13-27-29/h2-7,9,11,13-14H,8,10,12H2,1H3,(H2,25,26,28,30)
InChIKeyQFPSWWQYUYXPLB-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.14
Rot. Bonds7

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

1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 78874833) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID78874833
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESCc1ccc(Cc2cnc(NC(=O)NCc3ccc(Cn4cncn4)cc3)s2)cc1F
InChIInChI=1S/C22H21FN6OS/c1-15-2-3-18(9-20(15)23)8-19-11-26-22(31-19)28-21(30)25-10-16-4-6-17(7-5-16)12-29-14-24-13-27-29/h2-7,9,11,13-14H,8,10,12H2,1H3,(H2,25,26,28,30)
InChIKeyQFPSWWQYUYXPLB-UHFFFAOYSA-N
XLogP4.14
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (CID 78874833) is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is Cc1ccc(Cc2cnc(NC(=O)NCc3ccc(Cn4cncn4)cc3)s2)cc1F.
What is the InChIKey of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is QFPSWWQYUYXPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-15-2-3-18(9-20(15)23)8-19-11-26-22(31-19)28-21(30)25-10-16-4-6-17(7-5-16)12-29-14-24-13-27-29/h2-7,9,11,13-14H,8,10,12H2,1H3,(H2,25,26,28,30).
What are the key properties of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 436.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 78874833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).