2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone

C17H25N5O2S — CID 38668899

IUPAC2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2nnc(N)n2C2CC2)c1C
InChIInChI=1S/C17H25N5O2S/c1-11-9-14(12(2)21(11)7-4-8-24-3)15(23)10-25-17-20-19-16(18)22(17)13-5-6-13/h9,13H,4-8,10H2,1-3H3,(H2,18,19)
InChIKeyIORNBDMXEOQTNO-UHFFFAOYSA-N
MW363.49 g/mol
LogP2.63
Rot. Bonds9

About 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 38668899) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID38668899
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2nnc(N)n2C2CC2)c1C
InChIInChI=1S/C17H25N5O2S/c1-11-9-14(12(2)21(11)7-4-8-24-3)15(23)10-25-17-20-19-16(18)22(17)13-5-6-13/h9,13H,4-8,10H2,1-3H3,(H2,18,19)
InChIKeyIORNBDMXEOQTNO-UHFFFAOYSA-N
XLogP2.63
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 30665324
methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7666041
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7808891
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 4821857
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 30665478
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4821885
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2708674
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60601831
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2659707
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 16515649

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 38668899) is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCCn1c(C)cc(C(=O)CSc2nnc(N)n2C2CC2)c1C.
What is the InChIKey of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is IORNBDMXEOQTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-11-9-14(12(2)21(11)7-4-8-24-3)15(23)10-25-17-20-19-16(18)22(17)13-5-6-13/h9,13H,4-8,10H2,1-3H3,(H2,18,19).
What are the key properties of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 363.49 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 38668899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).