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

C18H18FN5O — CID 39853392

IUPAC1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncn(Cc3ccc(F)cc3)n2)c(C)c1
InChIInChI=1S/C18H18FN5O/c1-12-3-8-16(13(2)9-12)21-18(25)22-17-20-11-24(23-17)10-14-4-6-15(19)7-5-14/h3-9,11H,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyPIPKOGXBNMJWLX-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.73
Rot. Bonds4

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

1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea (PubChem CID 39853392) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea
PubChem CID39853392
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncn(Cc3ccc(F)cc3)n2)c(C)c1
InChIInChI=1S/C18H18FN5O/c1-12-3-8-16(13(2)9-12)21-18(25)22-17-20-11-24(23-17)10-14-4-6-15(19)7-5-14/h3-9,11H,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyPIPKOGXBNMJWLX-UHFFFAOYSA-N
XLogP3.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 16925798
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534492
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555892
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544109
4-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498685
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530011
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537649
1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea
CID 39853385
3-(3,4-dichlorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513682
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17023709
N-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 45132865
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea (CID 39853392) is 1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea is Cc1ccc(NC(=O)Nc2ncn(Cc3ccc(F)cc3)n2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea?
The InChIKey is PIPKOGXBNMJWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-12-3-8-16(13(2)9-12)21-18(25)22-17-20-11-24(23-17)10-14-4-6-15(19)7-5-14/h3-9,11H,10H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea?
1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea has a molecular weight of 339.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 39853392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).