1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea

C15H18ClN5O2 — CID 138015942

IUPAC1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
SMILESO=C(NCc1cccc(Cl)c1)NCc1nnc2n1CCOCC2
InChIInChI=1S/C15H18ClN5O2/c16-12-3-1-2-11(8-12)9-17-15(22)18-10-14-20-19-13-4-6-23-7-5-21(13)14/h1-3,8H,4-7,9-10H2,(H2,17,18,22)
InChIKeySLKXCEDVFGRXCO-UHFFFAOYSA-N
MW335.80 g/mol
LogP1.50
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea

1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea (PubChem CID 138015942) has the molecular formula C15H18ClN5O2 and a molecular weight of 335.80 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
PubChem CID138015942
Molecular FormulaC15H18ClN5O2
Molecular Weight335.80 g/mol
Exact Mass335.11
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
SMILESO=C(NCc1cccc(Cl)c1)NCc1nnc2n1CCOCC2
InChIInChI=1S/C15H18ClN5O2/c16-12-3-1-2-11(8-12)9-17-15(22)18-10-14-20-19-13-4-6-23-7-5-21(13)14/h1-3,8H,4-7,9-10H2,(H2,17,18,22)
InChIKeySLKXCEDVFGRXCO-UHFFFAOYSA-N
XLogP1.50
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138016075
1-[(3-chlorophenyl)methyl]-3-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]urea
CID 110305706
N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 42362208
(3R)-N-[(3-chlorophenyl)methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 92889627
cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide
CID 97077113
N-[(3-chlorophenyl)methyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 9401810
4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide
CID 75395579
1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 110615230
2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
CID 138012981
1-[(3-chlorophenyl)methyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110617707
N-[(3-chlorophenyl)methyl]-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propanamide
CID 91833492
1-[(3-chlorophenyl)methyl]-3-(2,6-dichlorophenyl)urea
CID 108898743

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea (CID 138015942) is 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea is O=C(NCc1cccc(Cl)c1)NCc1nnc2n1CCOCC2.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The InChIKey is SLKXCEDVFGRXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2/c16-12-3-1-2-11(8-12)9-17-15(22)18-10-14-20-19-13-4-6-23-7-5-21(13)14/h1-3,8H,4-7,9-10H2,(H2,17,18,22).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea has a molecular weight of 335.80 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea is sourced from PubChem (CID 138015942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).