4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole

C16H16N4S2 — CID 2451950

IUPAC4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESC=CCn1c(C)nnc1SCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H16N4S2/c1-3-9-20-12(2)18-19-16(20)22-11-14-10-21-15(17-14)13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3
InChIKeyRDIIBHBJTOTKOT-UHFFFAOYSA-N
MW328.47 g/mol
LogP4.19
Rot. Bonds6

About 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole

4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 2451950) has the molecular formula C16H16N4S2 and a molecular weight of 328.47 g/mol. Its IUPAC name is 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID2451950
Molecular FormulaC16H16N4S2
Molecular Weight328.47 g/mol
Exact Mass328.08
IUPAC Name4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESC=CCn1c(C)nnc1SCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H16N4S2/c1-3-9-20-12(2)18-19-16(20)22-11-14-10-21-15(17-14)13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3
InChIKeyRDIIBHBJTOTKOT-UHFFFAOYSA-N
XLogP4.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole with MolForge

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Related Compounds

4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19724308
2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729933
methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49312196
2-methyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 84601921
3-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2433072
2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 19728046
2-(2-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729931
4-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19640384
2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827
4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 17266431
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31275785

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 2451950) is 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole is C=CCn1c(C)nnc1SCc1csc(-c2ccccc2)n1.
What is the InChIKey of 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is RDIIBHBJTOTKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S2/c1-3-9-20-12(2)18-19-16(20)22-11-14-10-21-15(17-14)13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3.
What are the key properties of 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 328.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 2451950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).