(3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one

C16H10ClN5OS — CID 135956500

IUPAC(3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C16H10ClN5OS/c17-10-7-5-9(6-8-10)14-19-20-16(24)22(14)21-13-11-3-1-2-4-12(11)18-15(13)23/h1-8H,(H,20,24)(H,18,21,23)
InChIKeyZPPYNJIGFCRHBB-UHFFFAOYSA-N
MW355.81 g/mol
LogP3.47
Rot. Bonds2

About (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one

(3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one (PubChem CID 135956500) has the molecular formula C16H10ClN5OS and a molecular weight of 355.81 g/mol. Its IUPAC name is (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
PubChem CID135956500
Molecular FormulaC16H10ClN5OS
Molecular Weight355.81 g/mol
Exact Mass355.03
IUPAC Name(3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C16H10ClN5OS/c17-10-7-5-9(6-8-10)14-19-20-16(24)22(14)21-13-11-3-1-2-4-12(11)18-15(13)23/h1-8H,(H,20,24)(H,18,21,23)
InChIKeyZPPYNJIGFCRHBB-UHFFFAOYSA-N
XLogP3.47
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.81
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-amino-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]-1,3-dihydro-2H-indol-2-one
CID 135512387
(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-methylindol-2-one
CID 5974792
(3Z)-5-chloro-1-(diethylaminomethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76311856
(3Z)-1-(diethylaminomethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76322750
(3Z)-5-chloro-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1-(piperidin-1-ylmethyl)indol-2-one
CID 76333569
3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
CID 135408120
(3Z)-5-chloro-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 136224073
(3Z)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 136241509
5'-(4-Chlorophenyl)-2',4'-dihydrospiro[indoline-3,3'-pyrazol]-2-one
CID 17587586
(3E)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 135794867
(3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
CID 139241728
(3E)-3-[[3-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 139241729

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one (CID 135956500) is (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one is O=C1Nc2ccccc2/C1=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one?
The InChIKey is ZPPYNJIGFCRHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5OS/c17-10-7-5-9(6-8-10)14-19-20-16(24)22(14)21-13-11-3-1-2-4-12(11)18-15(13)23/h1-8H,(H,20,24)(H,18,21,23).
What are the key properties of (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one?
(3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one has a molecular weight of 355.81 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one is sourced from PubChem (CID 135956500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).