4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

C18H18FN5S — CID 133432916

IUPAC4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESC=CCn1c(Sc2ncnc(CC)c2F)nnc1-c1cccc(C)c1
InChIInChI=1S/C18H18FN5S/c1-4-9-24-16(13-8-6-7-12(3)10-13)22-23-18(24)25-17-15(19)14(5-2)20-11-21-17/h4,6-8,10-11H,1,5,9H2,2-3H3
InChIKeyPREKFEPOWCPODQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.08
Rot. Bonds6

About 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 133432916) has the molecular formula C18H18FN5S and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
PubChem CID133432916
Molecular FormulaC18H18FN5S
Molecular Weight355.44 g/mol
Exact Mass355.13
IUPAC Name4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESC=CCn1c(Sc2ncnc(CC)c2F)nnc1-c1cccc(C)c1
InChIInChI=1S/C18H18FN5S/c1-4-9-24-16(13-8-6-7-12(3)10-13)22-23-18(24)25-17-15(19)14(5-2)20-11-21-17/h4,6-8,10-11H,1,5,9H2,2-3H3
InChIKeyPREKFEPOWCPODQ-UHFFFAOYSA-N
XLogP4.08
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133427194
3-(2-fluorophenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427204
2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 133416269
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
6-fluoro-4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]quinazoline
CID 133426842
N-(ethylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519334
4-ethyl-5-fluoro-6-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133420889
4-ethyl-5-fluoro-6-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133420901
1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1264554
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41423044
N-cyclopropyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519409
N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782159

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The IUPAC name of 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 133432916) is 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.
What is the SMILES notation for 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The canonical SMILES for 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is C=CCn1c(Sc2ncnc(CC)c2F)nnc1-c1cccc(C)c1.
What is the InChIKey of 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The InChIKey is PREKFEPOWCPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5S/c1-4-9-24-16(13-8-6-7-12(3)10-13)22-23-18(24)25-17-15(19)14(5-2)20-11-21-17/h4,6-8,10-11H,1,5,9H2,2-3H3.
What are the key properties of 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 355.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 133432916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).