1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea

C21H19ClN6O3 — CID 71615476

IUPAC1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea
SMILESO=C(NCc1cn(CCN2C(=O)c3ccccc3C2=O)nn1)Nc1cccc(CCl)c1
InChIInChI=1S/C21H19ClN6O3/c22-11-14-4-3-5-15(10-14)24-21(31)23-12-16-13-27(26-25-16)8-9-28-19(29)17-6-1-2-7-18(17)20(28)30/h1-7,10,13H,8-9,11-12H2,(H2,23,24,31)
InChIKeyQWHFSANEDJHAFM-UHFFFAOYSA-N
MW438.88 g/mol
LogP2.63
Rot. Bonds7

About 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea

1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea (PubChem CID 71615476) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea
PubChem CID71615476
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea
SMILESO=C(NCc1cn(CCN2C(=O)c3ccccc3C2=O)nn1)Nc1cccc(CCl)c1
InChIInChI=1S/C21H19ClN6O3/c22-11-14-4-3-5-15(10-14)24-21(31)23-12-16-13-27(26-25-16)8-9-28-19(29)17-6-1-2-7-18(17)20(28)30/h1-7,10,13H,8-9,11-12H2,(H2,23,24,31)
InChIKeyQWHFSANEDJHAFM-UHFFFAOYSA-N
XLogP2.63
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46477960
1-[3-(1-benzyltriazol-4-yl)phenyl]-3-(2-hydroxyethyl)urea
CID 75427418
4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide
CID 66555296
1-(3-chloro-4-fluorophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875010
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
CID 111810636
1-[3-(chloromethyl)phenyl]-3-methylurea
CID 141126220
1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea
CID 57404353
1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea
CID 90805878
2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458454
1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-2-ylmethyl)urea
CID 24664385
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 22511663
3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 20759768

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea?
The IUPAC name of 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea (CID 71615476) is 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea is O=C(NCc1cn(CCN2C(=O)c3ccccc3C2=O)nn1)Nc1cccc(CCl)c1.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea?
The InChIKey is QWHFSANEDJHAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c22-11-14-4-3-5-15(10-14)24-21(31)23-12-16-13-27(26-25-16)8-9-28-19(29)17-6-1-2-7-18(17)20(28)30/h1-7,10,13H,8-9,11-12H2,(H2,23,24,31).
What are the key properties of 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea?
1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea has a molecular weight of 438.88 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea is sourced from PubChem (CID 71615476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).