2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C25H30N6O3S — CID 17405936

IUPAC2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCCc1cccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2N2CCOCC2)c1
InChIInChI=1S/C25H30N6O3S/c1-2-18-6-5-7-20(14-18)31-24(30-10-12-34-13-11-30)27-28-25(31)35-17-22(32)19-15-21(26-16-19)23(33)29-8-3-4-9-29/h5-7,14-16,26H,2-4,8-13,17H2,1H3
InChIKeyFARRJTFHYPTBRP-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.21
Rot. Bonds8

About 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 17405936) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID17405936
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCCc1cccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2N2CCOCC2)c1
InChIInChI=1S/C25H30N6O3S/c1-2-18-6-5-7-20(14-18)31-24(30-10-12-34-13-11-30)27-28-25(31)35-17-22(32)19-15-21(26-16-19)23(33)29-8-3-4-9-29/h5-7,14-16,26H,2-4,8-13,17H2,1H3
InChIKeyFARRJTFHYPTBRP-UHFFFAOYSA-N
XLogP3.21
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone with MolForge

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 24602535
2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 25410033
N-(2-cyclopentylpyrazol-3-yl)-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16563965
4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 42021400
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
1-(3,4-dichlorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60598365
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
N-(2,6-diethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626764
7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135760711
N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762500
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
2-(3-methylphenyl)-1-[5-(morpholine-4-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 142825299

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 17405936) is 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CCc1cccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2N2CCOCC2)c1.
What is the InChIKey of 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is FARRJTFHYPTBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-2-18-6-5-7-20(14-18)31-24(30-10-12-34-13-11-30)27-28-25(31)35-17-22(32)19-15-21(26-16-19)23(33)29-8-3-4-9-29/h5-7,14-16,26H,2-4,8-13,17H2,1H3.
What are the key properties of 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 494.62 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 17405936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).