1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one

C19H16ClN7O2S — CID 24740292

IUPAC1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(C2C(Cl)C(=O)N2n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1
InChIInChI=1S/C19H16ClN7O2S/c1-29-12-8-6-11(7-9-12)17-16(20)18(28)27(17)26-15(22-23-19(26)30)10-25-14-5-3-2-4-13(14)21-24-25/h2-9,16-17H,10H2,1H3,(H,23,30)
InChIKeyWHMLOODXGCOKQB-UHFFFAOYSA-N
MW441.90 g/mol
LogP2.57
Rot. Bonds5

About 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one

1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one (PubChem CID 24740292) has the molecular formula C19H16ClN7O2S and a molecular weight of 441.90 g/mol. Its IUPAC name is 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
PubChem CID24740292
Molecular FormulaC19H16ClN7O2S
Molecular Weight441.90 g/mol
Exact Mass441.08
IUPAC Name1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(C2C(Cl)C(=O)N2n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1
InChIInChI=1S/C19H16ClN7O2S/c1-29-12-8-6-11(7-9-12)17-16(20)18(28)27(17)26-15(22-23-19(26)30)10-25-14-5-3-2-4-13(14)21-24-25/h2-9,16-17H,10H2,1H3,(H,23,30)
InChIKeyWHMLOODXGCOKQB-UHFFFAOYSA-N
XLogP2.57
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one
CID 24740293
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one
CID 71594339
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one
CID 71594494
3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 14448176
3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 57343408
3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione
CID 14448175
2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 648189
3-chloro-4-(4-methoxyphenyl)-1-[(3-methylquinoxalin-2-yl)amino]azetidin-2-one
CID 23656424
1-[(2,4,6-trimethoxyphenyl)methyl]benzotriazole
CID 3839350
(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 879163
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid
CID 11585020

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one (CID 24740292) is 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one is COc1ccc(C2C(Cl)C(=O)N2n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1.
What is the InChIKey of 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is WHMLOODXGCOKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2S/c1-29-12-8-6-11(7-9-12)17-16(20)18(28)27(17)26-15(22-23-19(26)30)10-25-14-5-3-2-4-13(14)21-24-25/h2-9,16-17H,10H2,1H3,(H,23,30).
What are the key properties of 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one?
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 441.90 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 24740292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).