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

C13H16N4O3S — CID 2639060

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c(OC)c1
InChIInChI=1S/C13H16N4O3S/c1-7(21-13-15-12(14)16-17-13)11(18)9-5-4-8(19-2)6-10(9)20-3/h4-7H,1-3H3,(H3,14,15,16,17)/t7-/m0/s1
InChIKeyYASVXESSMXJLAP-ZETCQYMHSA-N
MW308.36 g/mol
LogP1.77
Rot. Bonds6

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

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one (PubChem CID 2639060) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one
PubChem CID2639060
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c(OC)c1
InChIInChI=1S/C13H16N4O3S/c1-7(21-13-15-12(14)16-17-13)11(18)9-5-4-8(19-2)6-10(9)20-3/h4-7H,1-3H3,(H3,14,15,16,17)/t7-/m0/s1
InChIKeyYASVXESSMXJLAP-ZETCQYMHSA-N
XLogP1.77
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 60708864
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 94813795
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one (CID 2639060) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one is COc1ccc(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c(OC)c1.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one?
The InChIKey is YASVXESSMXJLAP-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-7(21-13-15-12(14)16-17-13)11(18)9-5-4-8(19-2)6-10(9)20-3/h4-7H,1-3H3,(H3,14,15,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one has a molecular weight of 308.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 2639060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).