2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile

C18H13N5O2S — CID 137141177

IUPAC2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cc4cc(C#N)ccc4[nH]3)o2)n1
InChIInChI=1S/C18H13N5O2S/c1-10(24)9-26-18-21-17(22-23-18)16-5-4-15(25-16)14-7-12-6-11(8-19)2-3-13(12)20-14/h2-7,20H,9H2,1H3,(H,21,22,23)
InChIKeyJUDCPBVFCPTBEG-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.77
Rot. Bonds5

About 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile

2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile (PubChem CID 137141177) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile
PubChem CID137141177
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cc4cc(C#N)ccc4[nH]3)o2)n1
InChIInChI=1S/C18H13N5O2S/c1-10(24)9-26-18-21-17(22-23-18)16-5-4-15(25-16)14-7-12-6-11(8-19)2-3-13(12)20-14/h2-7,20H,9H2,1H3,(H,21,22,23)
InChIKeyJUDCPBVFCPTBEG-UHFFFAOYSA-N
XLogP3.77
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile with MolForge

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Related Compounds

4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
CID 126610032
1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610028
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
1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610020
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
1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610065
2-[5-(6-cyano-1H-indol-2-yl)furan-2-yl]-1H-indole-6-carbonitrile
CID 89486982
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
2-[[5-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
1-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610658

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile (CID 137141177) is 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile is CC(=O)CSc1n[nH]c(-c2ccc(-c3cc4cc(C#N)ccc4[nH]3)o2)n1.
What is the InChIKey of 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile?
The InChIKey is JUDCPBVFCPTBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c1-10(24)9-26-18-21-17(22-23-18)16-5-4-15(25-16)14-7-12-6-11(8-19)2-3-13(12)20-14/h2-7,20H,9H2,1H3,(H,21,22,23).
What are the key properties of 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile?
2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile has a molecular weight of 363.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 137141177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).