benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate

C25H19Cl3N4O3 — CID 15573091

IUPACbenzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
SMILESO=C(NCc1nnc(CCl)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl)OCc1ccccc1
InChIInChI=1S/C25H19Cl3N4O3/c26-13-22-30-31-23(14-29-25(34)35-15-16-6-2-1-3-7-16)32(22)21-11-10-17(27)12-19(21)24(33)18-8-4-5-9-20(18)28/h1-12H,13-15H2,(H,29,34)
InChIKeyYDMXANPUHJXHRR-UHFFFAOYSA-N
MW529.81 g/mol
LogP5.97
Rot. Bonds8

About benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate

benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 15573091) has the molecular formula C25H19Cl3N4O3 and a molecular weight of 529.81 g/mol. Its IUPAC name is benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID15573091
Molecular FormulaC25H19Cl3N4O3
Molecular Weight529.81 g/mol
Exact Mass528.05
IUPAC Namebenzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
SMILESO=C(NCc1nnc(CCl)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl)OCc1ccccc1
InChIInChI=1S/C25H19Cl3N4O3/c26-13-22-30-31-23(14-29-25(34)35-15-16-6-2-1-3-7-16)32(22)21-11-10-17(27)12-19(21)24(33)18-8-4-5-9-20(18)28/h1-12H,13-15H2,(H,29,34)
InChIKeyYDMXANPUHJXHRR-UHFFFAOYSA-N
XLogP5.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573093
benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate
CID 56626850
N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325742
[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 21488662
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 13078279
N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325711
2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21498895
N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 21325704
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
(2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68945478

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate (CID 15573091) is benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate is O=C(NCc1nnc(CCl)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is YDMXANPUHJXHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N4O3/c26-13-22-30-31-23(14-29-25(34)35-15-16-6-2-1-3-7-16)32(22)21-11-10-17(27)12-19(21)24(33)18-8-4-5-9-20(18)28/h1-12H,13-15H2,(H,29,34).
What are the key properties of benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 529.81 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 15573091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).