2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C22H20N4O3S — CID 123268948

IUPAC2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC=CC=C(C)c1c[nH]c2ccc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)cc12
InChIInChI=1S/C22H20N4O3S/c1-3-4-5-13(2)16-11-23-17-7-6-14(10-15(16)17)18-8-9-19(29-18)21-24-22(26-25-21)30-12-20(27)28/h3-11,23H,12H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyUMIXDKVKXKOLGN-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.37
Rot. Bonds7

About 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 123268948) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID123268948
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC=CC=C(C)c1c[nH]c2ccc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)cc12
InChIInChI=1S/C22H20N4O3S/c1-3-4-5-13(2)16-11-23-17-7-6-14(10-15(16)17)18-8-9-19(29-18)21-24-22(26-25-21)30-12-20(27)28/h3-11,23H,12H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyUMIXDKVKXKOLGN-UHFFFAOYSA-N
XLogP5.37
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-((5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 4134867
(2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 155534020
2-[4-Ethyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 1094858
2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 1255166
2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 2227354
2-{[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-furylmethyl)acetamide
CID 3238533
2-((4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 3529311
2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 4098166
2-((5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 4351805
(2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 155557987
2-({4-(2-furylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2218153
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16338333

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 123268948) is 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC=CC=C(C)c1c[nH]c2ccc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)cc12.
What is the InChIKey of 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UMIXDKVKXKOLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-4-5-13(2)16-11-23-17-7-6-14(10-15(16)17)18-8-9-19(29-18)21-24-22(26-25-21)30-12-20(27)28/h3-11,23H,12H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 420.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(3-hexa-2,4-dien-2-yl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 123268948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).