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

C22H21N7O — CID 11567501

IUPAC1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C22H21N7O/c30-22(25-14-16-5-2-1-3-6-16)26-19-8-4-7-18(13-19)24-15-20-27-21(29-28-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H2,25,26,30)(H,27,28,29)
InChIKeyRAFDCMBISGTRKN-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.80
Rot. Bonds7

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

1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea (PubChem CID 11567501) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea
PubChem CID11567501
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C22H21N7O/c30-22(25-14-16-5-2-1-3-6-16)26-19-8-4-7-18(13-19)24-15-20-27-21(29-28-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H2,25,26,30)(H,27,28,29)
InChIKeyRAFDCMBISGTRKN-UHFFFAOYSA-N
XLogP3.80
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea (CID 11567501) is 1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea is O=C(NCc1ccccc1)Nc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1.
What is the InChIKey of 1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea?
The InChIKey is RAFDCMBISGTRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c30-22(25-14-16-5-2-1-3-6-16)26-19-8-4-7-18(13-19)24-15-20-27-21(29-28-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H2,25,26,30)(H,27,28,29).
What are the key properties of 1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea?
1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea has a molecular weight of 399.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]phenyl]urea is sourced from PubChem (CID 11567501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).