1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea

C12H14FN5OS — CID 6489528

IUPAC1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCSc1nnc(CNC(=O)Nc2ccccc2F)n1C
InChIInChI=1S/C12H14FN5OS/c1-18-10(16-17-12(18)20-2)7-14-11(19)15-9-6-4-3-5-8(9)13/h3-6H,7H2,1-2H3,(H2,14,15,19)
InChIKeyOAGNZTILPKCVSU-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.00
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea

1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 6489528) has the molecular formula C12H14FN5OS and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID6489528
Molecular FormulaC12H14FN5OS
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Name1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCSc1nnc(CNC(=O)Nc2ccccc2F)n1C
InChIInChI=1S/C12H14FN5OS/c1-18-10(16-17-12(18)20-2)7-14-11(19)15-9-6-4-3-5-8(9)13/h3-6H,7H2,1-2H3,(H2,14,15,19)
InChIKeyOAGNZTILPKCVSU-UHFFFAOYSA-N
XLogP2.00
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
({5-[(4-fluoroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
CID 1151080
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
N-Cyclohexyl-2-[4-(4-fluoro-phenyl)-5-(methanesulfonylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645531
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2085903
4-(4-fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl 2-oxo-2-(1-pyrrolidinyl)ethyl sulfide
CID 893142
N-cyclopropyl-2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 894727
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3215023
2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 7845288
N,N-Diethyl-2-{5-[(4-fluoro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1173390
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2551249
({4-ethyl-5-[(4-fluoroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetonitrile
CID 3167831

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea (CID 6489528) is 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea is CSc1nnc(CNC(=O)Nc2ccccc2F)n1C.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is OAGNZTILPKCVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5OS/c1-18-10(16-17-12(18)20-2)7-14-11(19)15-9-6-4-3-5-8(9)13/h3-6H,7H2,1-2H3,(H2,14,15,19).
What are the key properties of 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 295.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 6489528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).