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

C25H20ClN5O2S — CID 71594339

IUPAC1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one
SMILESCOc1cccc(C2C(Cl)C(=O)N2n2c(Cn3c4ccccc4c4ccccc43)n[nH]c2=S)c1
InChIInChI=1S/C25H20ClN5O2S/c1-33-16-8-6-7-15(13-16)23-22(26)24(32)31(23)30-21(27-28-25(30)34)14-29-19-11-4-2-9-17(19)18-10-3-5-12-20(18)29/h2-13,22-23H,14H2,1H3,(H,28,34)
InChIKeyWSNVDZBLTWXLPB-UHFFFAOYSA-N
MW489.99 g/mol
LogP4.93
Rot. Bonds5

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

1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one (PubChem CID 71594339) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one
PubChem CID71594339
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one
SMILESCOc1cccc(C2C(Cl)C(=O)N2n2c(Cn3c4ccccc4c4ccccc43)n[nH]c2=S)c1
InChIInChI=1S/C25H20ClN5O2S/c1-33-16-8-6-7-15(13-16)23-22(26)24(32)31(23)30-21(27-28-25(30)34)14-29-19-11-4-2-9-17(19)18-10-3-5-12-20(18)29/h2-13,22-23H,14H2,1H3,(H,28,34)
InChIKeyWSNVDZBLTWXLPB-UHFFFAOYSA-N
XLogP4.93
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)azetidin-2-one
CID 71594494
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
3-amino-1-benzyl-4-(3-methoxyphenyl)azetidin-2-one
CID 102537099
10-benzyl-3-methoxyacridin-9-one
CID 12751573
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
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CID 17372040
10-[(3,5-dimethoxyphenyl)methyl]acridin-9-one
CID 25141164
N-[(3-methoxyphenyl)methyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)acetamide
CID 53207406
3-methoxy-10-[(4-methylphenyl)methyl]acridin-9-one
CID 12751575
4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
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1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
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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-(3-methoxyphenyl)azetidin-2-one?
The IUPAC name of 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one (CID 71594339) is 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)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-(3-methoxyphenyl)azetidin-2-one?
The canonical SMILES for 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one is COc1cccc(C2C(Cl)C(=O)N2n2c(Cn3c4ccccc4c4ccccc43)n[nH]c2=S)c1.
What is the InChIKey of 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one?
The InChIKey is WSNVDZBLTWXLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-33-16-8-6-7-15(13-16)23-22(26)24(32)31(23)30-21(27-28-25(30)34)14-29-19-11-4-2-9-17(19)18-10-3-5-12-20(18)29/h2-13,22-23H,14H2,1H3,(H,28,34).
What are the key properties of 1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one?
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one has a molecular weight of 489.99 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 71594339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).