2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride

C38H17Cl5N12O9S — CID 160548556

IUPAC2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]ccc4c3)c(Cl)c2)c(=O)[nH]c1=O.O=C=NS(=O)(=O)Cl.[C-]#[N+]c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C19H8Cl2N6O3.C18H9Cl2N5O3.CClNO3S/c1-23-16-8-24-14-3-2-10(6-11(14)16)30-17-12(20)4-9(5-13(17)21)27-19(29)25-18(28)15(7-22)26-27;19-12-6-10(25-18(27)23-17(26)15(8-21)24-25)7-13(20)16(12)28-11-1-2-14-9(5-11)3-4-22-14;2-7(5,6)3-1-4/h2-6,8,24H,(H,25,28,29);1-7,22H,(H,23,26,27);
InChIKeyQXTHDBJPHCGRNI-UHFFFAOYSA-N
MW994.96 g/mol
LogP7.10
Rot. Bonds7

About 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride

2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride (PubChem CID 160548556) has the molecular formula C38H17Cl5N12O9S and a molecular weight of 994.96 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride
PubChem CID160548556
Molecular FormulaC38H17Cl5N12O9S
Molecular Weight994.96 g/mol
Exact Mass991.94
IUPAC Name2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]ccc4c3)c(Cl)c2)c(=O)[nH]c1=O.O=C=NS(=O)(=O)Cl.[C-]#[N+]c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C19H8Cl2N6O3.C18H9Cl2N5O3.CClNO3S/c1-23-16-8-24-14-3-2-10(6-11(14)16)30-17-12(20)4-9(5-13(17)21)27-19(29)25-18(28)15(7-22)26-27;19-12-6-10(25-18(27)23-17(26)15(8-21)24-25)7-13(20)16(12)28-11-1-2-14-9(5-11)3-4-22-14;2-7(5,6)3-1-4/h2-6,8,24H,(H,25,28,29);1-7,22H,(H,23,26,27);
InChIKeyQXTHDBJPHCGRNI-UHFFFAOYSA-N
XLogP7.10
TPSA301.05 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.96
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dichloro-4-[[3-(1,1,1-trifluoropropan-2-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155269003
2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847581
2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 166847876
2-[3,5-dichloro-4-[(3-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268228
2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268237
2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268257
2-[3,5-dichloro-4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268279
2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268305
2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268313
2-[3,5-Dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268331
2-[3,5-Dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268356
2-[3,5-dichloro-4-[(3-cyclopentyl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268369

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride?
The IUPAC name of 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride (CID 160548556) is 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride.
What is the SMILES notation for 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride?
The canonical SMILES for 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]ccc4c3)c(Cl)c2)c(=O)[nH]c1=O.O=C=NS(=O)(=O)Cl.[C-]#[N+]c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride?
The InChIKey is QXTHDBJPHCGRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Cl2N6O3.C18H9Cl2N5O3.CClNO3S/c1-23-16-8-24-14-3-2-10(6-11(14)16)30-17-12(20)4-9(5-13(17)21)27-19(29)25-18(28)15(7-22)26-27;19-12-6-10(25-18(27)23-17(26)15(8-21)24-25)7-13(20)16(12)28-11-1-2-14-9(5-11)3-4-22-14;2-7(5,6)3-1-4/h2-6,8,24H,(H,25,28,29);1-7,22H,(H,23,26,27);.
What are the key properties of 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride?
2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride has a molecular weight of 994.96 g/mol, XLogP of 7.10, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(1H-indol-5-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;N-(oxomethylidene)sulfamoyl chloride is sourced from PubChem (CID 160548556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).