4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole

C16H14N4S2 — CID 4268460

IUPAC4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole
SMILESC#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIInChI=1S/C16H14N4S2/c1-4-10-21-16-19-18-14(20(16)3)13-11(2)17-15(22-13)12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3
InChIKeyIJOYYGFIORIFJG-UHFFFAOYSA-N
MW326.45 g/mol
LogP3.64
Rot. Bonds4

About 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole

4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole (PubChem CID 4268460) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole
PubChem CID4268460
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole
SMILESC#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIInChI=1S/C16H14N4S2/c1-4-10-21-16-19-18-14(20(16)3)13-11(2)17-15(22-13)12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3
InChIKeyIJOYYGFIORIFJG-UHFFFAOYSA-N
XLogP3.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole?
The IUPAC name of 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole (CID 4268460) is 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole is C#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C.
What is the InChIKey of 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole?
The InChIKey is IJOYYGFIORIFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-4-10-21-16-19-18-14(20(16)3)13-11(2)17-15(22-13)12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3.
What are the key properties of 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole?
4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole has a molecular weight of 326.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazole is sourced from PubChem (CID 4268460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).