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

C25H20Cl2N4O3S — CID 15573093

IUPACbenzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
SMILESO=C(NCc1nnc(CS)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl)OCc1ccccc1
InChIInChI=1S/C25H20Cl2N4O3S/c26-17-10-11-21(19(12-17)24(32)18-8-4-5-9-20(18)27)31-22(29-30-23(31)15-35)13-28-25(33)34-14-16-6-2-1-3-7-16/h1-12,35H,13-15H2,(H,28,33)
InChIKeyUVVKNOBBPPQJLZ-UHFFFAOYSA-N
MW527.43 g/mol
LogP5.66
Rot. Bonds8

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

benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 15573093) has the molecular formula C25H20Cl2N4O3S and a molecular weight of 527.43 g/mol. Its IUPAC name is benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID15573093
Molecular FormulaC25H20Cl2N4O3S
Molecular Weight527.43 g/mol
Exact Mass526.06
IUPAC Namebenzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
SMILESO=C(NCc1nnc(CS)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl)OCc1ccccc1
InChIInChI=1S/C25H20Cl2N4O3S/c26-17-10-11-21(19(12-17)24(32)18-8-4-5-9-20(18)27)31-22(29-30-23(31)15-35)13-28-25(33)34-14-16-6-2-1-3-7-16/h1-12,35H,13-15H2,(H,28,33)
InChIKeyUVVKNOBBPPQJLZ-UHFFFAOYSA-N
XLogP5.66
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate (CID 15573093) is benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate is O=C(NCc1nnc(CS)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is UVVKNOBBPPQJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3S/c26-17-10-11-21(19(12-17)24(32)18-8-4-5-9-20(18)27)31-22(29-30-23(31)15-35)13-28-25(33)34-14-16-6-2-1-3-7-16/h1-12,35H,13-15H2,(H,28,33).
What are the key properties of benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 527.43 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 15573093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).