3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one

C18H13N5O3S — CID 3886738

IUPAC3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one
SMILESCn1cnnc1Sc1ccc(C=C2C(=O)Nc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N5O3S/c1-22-10-19-21-18(22)27-16-7-6-11(9-15(16)23(25)26)8-13-12-4-2-3-5-14(12)20-17(13)24/h2-10H,1H3,(H,20,24)
InChIKeyRVVNSHOGRUPOBG-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.37
Rot. Bonds4

About 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one

3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one (PubChem CID 3886738) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one
PubChem CID3886738
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one
SMILESCn1cnnc1Sc1ccc(C=C2C(=O)Nc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N5O3S/c1-22-10-19-21-18(22)27-16-7-6-11(9-15(16)23(25)26)8-13-12-4-2-3-5-14(12)20-17(13)24/h2-10H,1H3,(H,20,24)
InChIKeyRVVNSHOGRUPOBG-UHFFFAOYSA-N
XLogP3.37
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
(4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one
CID 2441824
(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one
CID 6307677
(4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one
CID 2437094
1-(4-hydroxyphenyl)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]prop-2-en-1-one
CID 3978982
tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate
CID 6904997
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione
CID 4019990
2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4034769
1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]thiourea
CID 6904911
(2Z)-2-[(5Z)-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2482575
5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124530222

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one (CID 3886738) is 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one is Cn1cnnc1Sc1ccc(C=C2C(=O)Nc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one?
The InChIKey is RVVNSHOGRUPOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c1-22-10-19-21-18(22)27-16-7-6-11(9-15(16)23(25)26)8-13-12-4-2-3-5-14(12)20-17(13)24/h2-10H,1H3,(H,20,24).
What are the key properties of 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one?
3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one has a molecular weight of 379.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 3886738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).