1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C13H18N4OS — CID 24623122

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nc(SCC(=O)c2cc(C)[nH]c2C)n[nH]1
InChIInChI=1S/C13H18N4OS/c1-4-5-12-15-13(17-16-12)19-7-11(18)10-6-8(2)14-9(10)3/h6,14H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyAQVZVPWDNJIVDA-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.68
Rot. Bonds6

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 24623122) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID24623122
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nc(SCC(=O)c2cc(C)[nH]c2C)n[nH]1
InChIInChI=1S/C13H18N4OS/c1-4-5-12-15-13(17-16-12)19-7-11(18)10-6-8(2)14-9(10)3/h6,14H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyAQVZVPWDNJIVDA-UHFFFAOYSA-N
XLogP2.68
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 24623122) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCc1nc(SCC(=O)c2cc(C)[nH]c2C)n[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is AQVZVPWDNJIVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-4-5-12-15-13(17-16-12)19-7-11(18)10-6-8(2)14-9(10)3/h6,14H,4-5,7H2,1-3H3,(H,15,16,17).
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 278.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 24623122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).