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

C21H18ClFN10O — CID 169041846

IUPAC1-[[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
SMILESCn1ncc2cc(-n3ncnc3CNC(=O)NCc3ncnn3-c3ccc(Cl)c(F)c3)ccc21
InChIInChI=1S/C21H18ClFN10O/c1-31-18-5-3-14(6-13(18)8-28-31)32-19(26-11-29-32)9-24-21(34)25-10-20-27-12-30-33(20)15-2-4-16(22)17(23)7-15/h2-8,11-12H,9-10H2,1H3,(H2,24,25,34)
InChIKeyOOOVDITWLYBNCS-UHFFFAOYSA-N
MW480.90 g/mol
LogP2.53
Rot. Bonds6

About 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

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 (PubChem CID 169041846) has the molecular formula C21H18ClFN10O and a molecular weight of 480.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID169041846
Molecular FormulaC21H18ClFN10O
Molecular Weight480.90 g/mol
Exact Mass480.13
IUPAC Name1-[[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
SMILESCn1ncc2cc(-n3ncnc3CNC(=O)NCc3ncnn3-c3ccc(Cl)c(F)c3)ccc21
InChIInChI=1S/C21H18ClFN10O/c1-31-18-5-3-14(6-13(18)8-28-31)32-19(26-11-29-32)9-24-21(34)25-10-20-27-12-30-33(20)15-2-4-16(22)17(23)7-15/h2-8,11-12H,9-10H2,1H3,(H2,24,25,34)
InChIKeyOOOVDITWLYBNCS-UHFFFAOYSA-N
XLogP2.53
TPSA120.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc2cc(-n3ncnc3CNC(=O)NCc3ncnn3-c3ccc(Cl)c(F)c3)ccc21.
What is the InChIKey of 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?
The InChIKey is OOOVDITWLYBNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN10O/c1-31-18-5-3-14(6-13(18)8-28-31)32-19(26-11-29-32)9-24-21(34)25-10-20-27-12-30-33(20)15-2-4-16(22)17(23)7-15/h2-8,11-12H,9-10H2,1H3,(H2,24,25,34).
What are the key properties of 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?
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 has a molecular weight of 480.90 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169041846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).