1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea

C23H19N7O — CID 11281287

IUPAC1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C23H19N7O/c31-23(24-13-15-5-2-1-3-6-15)27-18-8-4-7-16(11-18)21-19-12-17(22-25-14-26-30-22)9-10-20(19)28-29-21/h1-12,14H,13H2,(H,28,29)(H2,24,27,31)(H,25,26,30)
InChIKeyKEKXJKMZRYBVGF-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.34
Rot. Bonds5

About 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea

1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea (PubChem CID 11281287) has the molecular formula C23H19N7O and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea
PubChem CID11281287
Molecular FormulaC23H19N7O
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C23H19N7O/c31-23(24-13-15-5-2-1-3-6-15)27-18-8-4-7-16(11-18)21-19-12-17(22-25-14-26-30-22)9-10-20(19)28-29-21/h1-12,14H,13H2,(H,28,29)(H2,24,27,31)(H,25,26,30)
InChIKeyKEKXJKMZRYBVGF-UHFFFAOYSA-N
XLogP4.34
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea (CID 11281287) is 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea is O=C(NCc1ccccc1)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea?
The InChIKey is KEKXJKMZRYBVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O/c31-23(24-13-15-5-2-1-3-6-15)27-18-8-4-7-16(11-18)21-19-12-17(22-25-14-26-30-22)9-10-20(19)28-29-21/h1-12,14H,13H2,(H,28,29)(H2,24,27,31)(H,25,26,30).
What are the key properties of 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea?
1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea has a molecular weight of 409.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea is sourced from PubChem (CID 11281287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).