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

C16H19N5OS — CID 6047997

IUPAC(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one
SMILESCCc1n[nH]c(=S)n1/N=C1\C(=O)N(CC(C)C)c2ccccc21
InChIInChI=1S/C16H19N5OS/c1-4-13-17-18-16(23)21(13)19-14-11-7-5-6-8-12(11)20(15(14)22)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,18,23)/b19-14-
InChIKeyOUKGGWLAYGRIHD-RGEXLXHISA-N
MW329.43 g/mol
LogP2.76
Rot. Bonds4

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

(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one (PubChem CID 6047997) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is (3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one
PubChem CID6047997
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one
SMILESCCc1n[nH]c(=S)n1/N=C1\C(=O)N(CC(C)C)c2ccccc21
InChIInChI=1S/C16H19N5OS/c1-4-13-17-18-16(23)21(13)19-14-11-7-5-6-8-12(11)20(15(14)22)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,18,23)/b19-14-
InChIKeyOUKGGWLAYGRIHD-RGEXLXHISA-N
XLogP2.76
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

Cjjzzmpqhnllip-ukthltgxsa-
CID 12539149
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
1-benzyl-4-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 154854462
(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-(morpholin-4-ylmethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76311857
(3Z)-5-bromo-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1-(piperidin-1-ylmethyl)indol-2-one
CID 76319087
(3Z)-1-(diethylaminomethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76322750
(3Z)-5-bromo-1-(diethylaminomethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76322751
(3Z)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1-(piperidin-1-ylmethyl)indol-2-one
CID 76326312
(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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one?
The IUPAC name of (3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one (CID 6047997) is (3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one is CCc1n[nH]c(=S)n1/N=C1\C(=O)N(CC(C)C)c2ccccc21.
What is the InChIKey of (3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one?
The InChIKey is OUKGGWLAYGRIHD-RGEXLXHISA-N. The full InChI is InChI=1S/C16H19N5OS/c1-4-13-17-18-16(23)21(13)19-14-11-7-5-6-8-12(11)20(15(14)22)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,18,23)/b19-14-.
What are the key properties of (3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one?
(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one has a molecular weight of 329.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 6047997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).