2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H16N6O5S — CID 118478264

IUPAC2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1c(-c2cc(-c3nc(SCC(=O)O)n[nH]3)cc([N+](=O)[O-])c2)ccc2[nH]c(C(N)=O)cc12
InChIInChI=1S/C20H16N6O5S/c1-9-13(2-3-15-14(9)7-16(22-15)18(21)29)10-4-11(6-12(5-10)26(30)31)19-23-20(25-24-19)32-8-17(27)28/h2-7,22H,8H2,1H3,(H2,21,29)(H,27,28)(H,23,24,25)
InChIKeyNIICJVMDSKKBCD-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.11
Rot. Bonds7

About 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478264) has the molecular formula C20H16N6O5S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478264
Molecular FormulaC20H16N6O5S
Molecular Weight452.45 g/mol
Exact Mass452.09
IUPAC Name2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1c(-c2cc(-c3nc(SCC(=O)O)n[nH]3)cc([N+](=O)[O-])c2)ccc2[nH]c(C(N)=O)cc12
InChIInChI=1S/C20H16N6O5S/c1-9-13(2-3-15-14(9)7-16(22-15)18(21)29)10-4-11(6-12(5-10)26(30)31)19-23-20(25-24-19)32-8-17(27)28/h2-7,22H,8H2,1H3,(H2,21,29)(H,27,28)(H,23,24,25)
InChIKeyNIICJVMDSKKBCD-UHFFFAOYSA-N
XLogP3.11
TPSA180.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid
CID 118478261
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 159203803
2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123499431
1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610574
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
CID 144951706
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414380
[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium
CID 123834787
3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide
CID 158577225
2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478229

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478264) is 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1c(-c2cc(-c3nc(SCC(=O)O)n[nH]3)cc([N+](=O)[O-])c2)ccc2[nH]c(C(N)=O)cc12.
What is the InChIKey of 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NIICJVMDSKKBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5S/c1-9-13(2-3-15-14(9)7-16(22-15)18(21)29)10-4-11(6-12(5-10)26(30)31)19-23-20(25-24-19)32-8-17(27)28/h2-7,22H,8H2,1H3,(H2,21,29)(H,27,28)(H,23,24,25).
What are the key properties of 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 452.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).