1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea

C22H20Cl2F2N8O — CID 169041694

IUPAC1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea
SMILESCc1nc(CNC(=O)N(C)Cc2nc(C)nn2-c2ccc(Cl)c(F)c2)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H20Cl2F2N8O/c1-12-28-20(33(30-12)14-4-6-16(23)18(25)8-14)10-27-22(35)32(3)11-21-29-13(2)31-34(21)15-5-7-17(24)19(26)9-15/h4-9H,10-11H2,1-3H3,(H,27,35)
InChIKeyDAFOVEBJXATQQQ-UHFFFAOYSA-N
MW521.36 g/mol
LogP4.39
Rot. Bonds6

About 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea

1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea (PubChem CID 169041694) has the molecular formula C22H20Cl2F2N8O and a molecular weight of 521.36 g/mol. Its IUPAC name is 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea
PubChem CID169041694
Molecular FormulaC22H20Cl2F2N8O
Molecular Weight521.36 g/mol
Exact Mass520.11
IUPAC Name1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea
SMILESCc1nc(CNC(=O)N(C)Cc2nc(C)nn2-c2ccc(Cl)c(F)c2)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H20Cl2F2N8O/c1-12-28-20(33(30-12)14-4-6-16(23)18(25)8-14)10-27-22(35)32(3)11-21-29-13(2)31-34(21)15-5-7-17(24)19(26)9-15/h4-9H,10-11H2,1-3H3,(H,27,35)
InChIKeyDAFOVEBJXATQQQ-UHFFFAOYSA-N
XLogP4.39
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea
CID 169041736
1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea
CID 169041913
1-[(4-chloro-3-fluorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylurea
CID 71967374
2-[2-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667858
2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82482089
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea
CID 97328960
1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
CID 169041928
1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 170231246
methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 79150154
1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
CID 163889727
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-[[2-(1-methylindazol-5-yl)-1,2,4-triazol-3-yl]methyl]urea
CID 169041846

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea?
The IUPAC name of 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea (CID 169041694) is 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea.
What is the SMILES notation for 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea?
The canonical SMILES for 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea is Cc1nc(CNC(=O)N(C)Cc2nc(C)nn2-c2ccc(Cl)c(F)c2)n(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea?
The InChIKey is DAFOVEBJXATQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N8O/c1-12-28-20(33(30-12)14-4-6-16(23)18(25)8-14)10-27-22(35)32(3)11-21-29-13(2)31-34(21)15-5-7-17(24)19(26)9-15/h4-9H,10-11H2,1-3H3,(H,27,35).
What are the key properties of 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea?
1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea has a molecular weight of 521.36 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 169041694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).