N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

C23H25FN4O2S — CID 46674867

IUPACN-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nnc1-c1ccccc1OC
InChIInChI=1S/C23H25FN4O2S/c1-5-13-28-21(19-11-6-7-12-20(19)30-4)25-26-23(28)31-16(2)22(29)27(3)15-17-9-8-10-18(24)14-17/h5-12,14,16H,1,13,15H2,2-4H3
InChIKeyUMJOTXQMTCXACB-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.42
Rot. Bonds9

About N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (PubChem CID 46674867) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
PubChem CID46674867
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nnc1-c1ccccc1OC
InChIInChI=1S/C23H25FN4O2S/c1-5-13-28-21(19-11-6-7-12-20(19)30-4)25-26-23(28)31-16(2)22(29)27(3)15-17-9-8-10-18(24)14-17/h5-12,14,16H,1,13,15H2,2-4H3
InChIKeyUMJOTXQMTCXACB-UHFFFAOYSA-N
XLogP4.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8522099
(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8522199
ethyl 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 60600397
N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7869938
(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7516013
(2R)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888410
(2R)-N-(cyclohexylmethyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40581461
N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55420186
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51235431
(2R)-N-carbamoyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7869874
N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 112784526
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylpropanamide
CID 7769800

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (CID 46674867) is N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is C=CCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nnc1-c1ccccc1OC.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The InChIKey is UMJOTXQMTCXACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-5-13-28-21(19-11-6-7-12-20(19)30-4)25-26-23(28)31-16(2)22(29)27(3)15-17-9-8-10-18(24)14-17/h5-12,14,16H,1,13,15H2,2-4H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 440.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 46674867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).