2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane

C19H17N5O3S — CID 144951317

IUPAC2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane
SMILESCC.N#Cc1c[nH]c2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc12
InChIInChI=1S/C17H11N5O3S.C2H6/c18-6-10-7-19-12-5-9(1-2-11(10)12)13-3-4-14(25-13)16-20-17(22-21-16)26-8-15(23)24;1-2/h1-5,7,19H,8H2,(H,23,24)(H,20,21,22);1-2H3
InChIKeyWPABVYQPERHADX-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.29
Rot. Bonds5

About 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane

2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane (PubChem CID 144951317) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane.

Molecular Properties

Compound Name2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane
PubChem CID144951317
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane
SMILESCC.N#Cc1c[nH]c2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc12
InChIInChI=1S/C17H11N5O3S.C2H6/c18-6-10-7-19-12-5-9(1-2-11(10)12)13-3-4-14(25-13)16-20-17(22-21-16)26-8-15(23)24;1-2/h1-5,7,19H,8H2,(H,23,24)(H,20,21,22);1-2H3
InChIKeyWPABVYQPERHADX-UHFFFAOYSA-N
XLogP4.29
TPSA131.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480063
2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123258149
2-[[5-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610028
2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480029
ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 145085720
ethane;2-[[5-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951533
1-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 123215802
1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610036
2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile
CID 137141177
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
CID 126610032

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane?
The IUPAC name of 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane (CID 144951317) is 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane.
What is the SMILES notation for 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane?
The canonical SMILES for 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane is CC.N#Cc1c[nH]c2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc12.
What is the InChIKey of 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane?
The InChIKey is WPABVYQPERHADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3S.C2H6/c18-6-10-7-19-12-5-9(1-2-11(10)12)13-3-4-14(25-13)16-20-17(22-21-16)26-8-15(23)24;1-2/h1-5,7,19H,8H2,(H,23,24)(H,20,21,22);1-2H3.
What are the key properties of 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane?
2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane has a molecular weight of 395.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane is sourced from PubChem (CID 144951317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).