2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

C17H19N5OS2 — CID 17444494

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1csc(-n2c(C)cc(C(=O)CSc3nncn3C3CC3)c2C)n1
InChIInChI=1S/C17H19N5OS2/c1-10-7-24-16(19-10)22-11(2)6-14(12(22)3)15(23)8-25-17-20-18-9-21(17)13-4-5-13/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyLYSIRHBODHZLGM-UHFFFAOYSA-N
MW373.51 g/mol
LogP3.76
Rot. Bonds6

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (PubChem CID 17444494) has the molecular formula C17H19N5OS2 and a molecular weight of 373.51 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
PubChem CID17444494
Molecular FormulaC17H19N5OS2
Molecular Weight373.51 g/mol
Exact Mass373.10
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1csc(-n2c(C)cc(C(=O)CSc3nncn3C3CC3)c2C)n1
InChIInChI=1S/C17H19N5OS2/c1-10-7-24-16(19-10)22-11(2)6-14(12(22)3)15(23)8-25-17-20-18-9-21(17)13-4-5-13/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyLYSIRHBODHZLGM-UHFFFAOYSA-N
XLogP3.76
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone
CID 47046552
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124705
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24623023
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16603409
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124466
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 16612210
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 31013356
2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 17446602
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819180
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 29406153

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (CID 17444494) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is Cc1csc(-n2c(C)cc(C(=O)CSc3nncn3C3CC3)c2C)n1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is LYSIRHBODHZLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS2/c1-10-7-24-16(19-10)22-11(2)6-14(12(22)3)15(23)8-25-17-20-18-9-21(17)13-4-5-13/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 373.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 17444494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).