1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one

C24H17Cl2N5OS — CID 71594494

IUPAC1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one
SMILESO=C1C(Cl)C(c2ccc(Cl)cc2)N1n1c(Cn2c3ccccc3c3ccccc32)n[nH]c1=S
InChIInChI=1S/C24H17Cl2N5OS/c25-15-11-9-14(10-12-15)22-21(26)23(32)31(22)30-20(27-28-24(30)33)13-29-18-7-3-1-5-16(18)17-6-2-4-8-19(17)29/h1-12,21-22H,13H2,(H,28,33)
InChIKeyHZGOWHYWLNXQSH-UHFFFAOYSA-N
MW494.41 g/mol
LogP5.58
Rot. Bonds4

About 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one

1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one (PubChem CID 71594494) has the molecular formula C24H17Cl2N5OS and a molecular weight of 494.41 g/mol. Its IUPAC name is 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one.

Molecular Properties

Compound Name1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one
PubChem CID71594494
Molecular FormulaC24H17Cl2N5OS
Molecular Weight494.41 g/mol
Exact Mass493.05
IUPAC Name1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one
SMILESO=C1C(Cl)C(c2ccc(Cl)cc2)N1n1c(Cn2c3ccccc3c3ccccc32)n[nH]c1=S
InChIInChI=1S/C24H17Cl2N5OS/c25-15-11-9-14(10-12-15)22-21(26)23(32)31(22)30-20(27-28-24(30)33)13-29-18-7-3-1-5-16(18)17-6-2-4-8-19(17)29/h1-12,21-22H,13H2,(H,28,33)
InChIKeyHZGOWHYWLNXQSH-UHFFFAOYSA-N
XLogP5.58
TPSA58.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one
CID 71594339
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 24740292
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one
CID 24740293
4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 141384758
9-[(4-chlorophenyl)methyl]carbazole
CID 15206746
5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one
CID 11620334
1-[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 19744058
3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 57343408
3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one
CID 10814243
(1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 124764935
9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 43842119
1-[(4-chlorophenyl)methyl]-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]quinazolin-4-one
CID 118058836

Frequently Asked Questions

What is the IUPAC name of 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one?
The IUPAC name of 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one (CID 71594494) is 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one.
What is the SMILES notation for 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one?
The canonical SMILES for 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one is O=C1C(Cl)C(c2ccc(Cl)cc2)N1n1c(Cn2c3ccccc3c3ccccc32)n[nH]c1=S.
What is the InChIKey of 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one?
The InChIKey is HZGOWHYWLNXQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5OS/c25-15-11-9-14(10-12-15)22-21(26)23(32)31(22)30-20(27-28-24(30)33)13-29-18-7-3-1-5-16(18)17-6-2-4-8-19(17)29/h1-12,21-22H,13H2,(H,28,33).
What are the key properties of 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one?
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one has a molecular weight of 494.41 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one is sourced from PubChem (CID 71594494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).