1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea

C20H21N5O — CID 752624

IUPAC1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H21N5O/c26-20(21-16-7-3-1-4-8-16)22-17-12-10-15(11-13-17)19-24-23-18-9-5-2-6-14-25(18)19/h1,3-4,7-8,10-13H,2,5-6,9,14H2,(H2,21,22,26)
InChIKeyXSIXSOHHPYZLFP-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.32
Rot. Bonds3

About 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea

1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea (PubChem CID 752624) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
PubChem CID752624
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H21N5O/c26-20(21-16-7-3-1-4-8-16)22-17-12-10-15(11-13-17)19-24-23-18-9-5-2-6-14-25(18)19/h1,3-4,7-8,10-13H,2,5-6,9,14H2,(H2,21,22,26)
InChIKeyXSIXSOHHPYZLFP-UHFFFAOYSA-N
XLogP4.32
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea?
The IUPAC name of 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea (CID 752624) is 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea?
The canonical SMILES for 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea is O=C(Nc1ccccc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea?
The InChIKey is XSIXSOHHPYZLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c26-20(21-16-7-3-1-4-8-16)22-17-12-10-15(11-13-17)19-24-23-18-9-5-2-6-14-25(18)19/h1,3-4,7-8,10-13H,2,5-6,9,14H2,(H2,21,22,26).
What are the key properties of 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea?
1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea has a molecular weight of 347.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea is sourced from PubChem (CID 752624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).