N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H24N4O2S — CID 25163138

IUPACN-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(COc2cccc(C)c2)nnc1SC(C)C(=O)NC1CC1
InChIInChI=1S/C19H24N4O2S/c1-4-10-23-17(12-25-16-7-5-6-13(2)11-16)21-22-19(23)26-14(3)18(24)20-15-8-9-15/h4-7,11,14-15H,1,8-10,12H2,2-3H3,(H,20,24)
InChIKeyOKECOQXZDYTJJU-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.11
Rot. Bonds9

About N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 25163138) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID25163138
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC NameN-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(COc2cccc(C)c2)nnc1SC(C)C(=O)NC1CC1
InChIInChI=1S/C19H24N4O2S/c1-4-10-23-17(12-25-16-7-5-6-13(2)11-16)21-22-19(23)26-14(3)18(24)20-15-8-9-15/h4-7,11,14-15H,1,8-10,12H2,2-3H3,(H,20,24)
InChIKeyOKECOQXZDYTJJU-UHFFFAOYSA-N
XLogP3.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 25163138) is N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(COc2cccc(C)c2)nnc1SC(C)C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is OKECOQXZDYTJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-4-10-23-17(12-25-16-7-5-6-13(2)11-16)21-22-19(23)26-14(3)18(24)20-15-8-9-15/h4-7,11,14-15H,1,8-10,12H2,2-3H3,(H,20,24).
What are the key properties of N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 372.49 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 25163138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).