(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C13H17N5O2S — CID 8648404

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c1C
InChIInChI=1S/C13H17N5O2S/c1-5-9(7(3)19)6(2)15-10(5)11(20)8(4)21-13-16-12(14)17-18-13/h8,15H,1-4H3,(H3,14,16,17,18)/t8-/m0/s1
InChIKeyATVKFYDGICMNQB-QMMMGPOBSA-N
MW307.38 g/mol
LogP1.90
Rot. Bonds5

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 8648404) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID8648404
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c1C
InChIInChI=1S/C13H17N5O2S/c1-5-9(7(3)19)6(2)15-10(5)11(20)8(4)21-13-16-12(14)17-18-13/h8,15H,1-4H3,(H3,14,16,17,18)/t8-/m0/s1
InChIKeyATVKFYDGICMNQB-QMMMGPOBSA-N
XLogP1.90
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4817170
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17400725
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17445169
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8879129
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 38968465
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42411218
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 130685553
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40705654
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40702256
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 46694734
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
CID 8647633

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 8648404) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is ATVKFYDGICMNQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-5-9(7(3)19)6(2)15-10(5)11(20)8(4)21-13-16-12(14)17-18-13/h8,15H,1-4H3,(H3,14,16,17,18)/t8-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 307.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 8648404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).