(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C16H19N3O3S — CID 94799372

IUPAC(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC=CCn1cnnc1S[C@H](C)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H19N3O3S/c1-5-8-19-10-17-18-16(19)23-11(2)15(20)12-6-7-13(21-3)14(9-12)22-4/h5-7,9-11H,1,8H2,2-4H3/t11-/m1/s1
InChIKeyDXDPLPOBANJWRP-LLVKDONJSA-N
MW333.41 g/mol
LogP2.84
Rot. Bonds8

About (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 94799372) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID94799372
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC=CCn1cnnc1S[C@H](C)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H19N3O3S/c1-5-8-19-10-17-18-16(19)23-11(2)15(20)12-6-7-13(21-3)14(9-12)22-4/h5-7,9-11H,1,8H2,2-4H3/t11-/m1/s1
InChIKeyDXDPLPOBANJWRP-LLVKDONJSA-N
XLogP2.84
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N-(ethylcarbamoyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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CID 7813854
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
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1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
CID 60603755
(2S)-1-(4-methoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
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1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
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N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 94799372) is (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C=CCn1cnnc1S[C@H](C)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is DXDPLPOBANJWRP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-5-8-19-10-17-18-16(19)23-11(2)15(20)12-6-7-13(21-3)14(9-12)22-4/h5-7,9-11H,1,8H2,2-4H3/t11-/m1/s1.
What are the key properties of (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 333.41 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 94799372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).