[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C17H20N6O2S — CID 131947620

IUPAC[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCn1cnnc1Sc1ccc(CN2CCN(C(=O)c3ccc[nH]3)CC2)o1
InChIInChI=1S/C17H20N6O2S/c1-21-12-19-20-17(21)26-15-5-4-13(25-15)11-22-7-9-23(10-8-22)16(24)14-3-2-6-18-14/h2-6,12,18H,7-11H2,1H3
InChIKeyKEXCYQBJGQINHA-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.85
Rot. Bonds5

About [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 131947620) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID131947620
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCn1cnnc1Sc1ccc(CN2CCN(C(=O)c3ccc[nH]3)CC2)o1
InChIInChI=1S/C17H20N6O2S/c1-21-12-19-20-17(21)26-15-5-4-13(25-15)11-22-7-9-23(10-8-22)16(24)14-3-2-6-18-14/h2-6,12,18H,7-11H2,1H3
InChIKeyKEXCYQBJGQINHA-UHFFFAOYSA-N
XLogP1.85
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 134707994
[4-[[5-(oxan-2-yl)furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77094411
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
CID 42319783
(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane
CID 95210209
1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]ethanone
CID 104651883
1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone
CID 115273300
[3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol
CID 56711317
3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
CID 95129613
N-ethyl-2-[(3S)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]morpholin-3-yl]acetamide
CID 95870932
(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42164472
[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77084675

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 131947620) is [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is Cn1cnnc1Sc1ccc(CN2CCN(C(=O)c3ccc[nH]3)CC2)o1.
What is the InChIKey of [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is KEXCYQBJGQINHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-21-12-19-20-17(21)26-15-5-4-13(25-15)11-22-7-9-23(10-8-22)16(24)14-3-2-6-18-14/h2-6,12,18H,7-11H2,1H3.
What are the key properties of [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 372.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 131947620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).