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

C18H14N6O4S — CID 118478270

IUPAC2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1cc2cc(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](=O)[O-])c3)ccc2[nH]1
InChIInChI=1S/C18H14N6O4S/c19-15-7-11-3-9(1-2-14(11)20-15)10-4-12(6-13(5-10)24(27)28)17-21-18(23-22-17)29-8-16(25)26/h1-7,20H,8,19H2,(H,25,26)(H,21,22,23)
InChIKeyHBPNUIDDPCKTLG-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.29
Rot. Bonds6

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

2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478270) has the molecular formula C18H14N6O4S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478270
Molecular FormulaC18H14N6O4S
Molecular Weight410.42 g/mol
Exact Mass410.08
IUPAC Name2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1cc2cc(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](=O)[O-])c3)ccc2[nH]1
InChIInChI=1S/C18H14N6O4S/c19-15-7-11-3-9(1-2-14(11)20-15)10-4-12(6-13(5-10)24(27)28)17-21-18(23-22-17)29-8-16(25)26/h1-7,20H,8,19H2,(H,25,26)(H,21,22,23)
InChIKeyHBPNUIDDPCKTLG-UHFFFAOYSA-N
XLogP3.29
TPSA163.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478270) is 2-[[5-[3-(2-amino-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-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1cc2cc(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](=O)[O-])c3)ccc2[nH]1.
What is the InChIKey of 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HBPNUIDDPCKTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4S/c19-15-7-11-3-9(1-2-14(11)20-15)10-4-12(6-13(5-10)24(27)28)17-21-18(23-22-17)29-8-16(25)26/h1-7,20H,8,19H2,(H,25,26)(H,21,22,23).
What are the key properties of 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 410.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).