4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C16H18N4OS — CID 18146446

IUPAC4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(-n2cnnc2SCc2c(C)noc2C)c(C)c1
InChIInChI=1S/C16H18N4OS/c1-10-5-6-15(11(2)7-10)20-9-17-18-16(20)22-8-14-12(3)19-21-13(14)4/h5-7,9H,8H2,1-4H3
InChIKeyUXRBHDLPRFXVNJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.78
Rot. Bonds4

About 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 18146446) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID18146446
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(-n2cnnc2SCc2c(C)noc2C)c(C)c1
InChIInChI=1S/C16H18N4OS/c1-10-5-6-15(11(2)7-10)20-9-17-18-16(20)22-8-14-12(3)19-21-13(14)4/h5-7,9H,8H2,1-4H3
InChIKeyUXRBHDLPRFXVNJ-UHFFFAOYSA-N
XLogP3.78
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 18146446) is 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is Cc1ccc(-n2cnnc2SCc2c(C)noc2C)c(C)c1.
What is the InChIKey of 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is UXRBHDLPRFXVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-5-6-15(11(2)7-10)20-9-17-18-16(20)22-8-14-12(3)19-21-13(14)4/h5-7,9H,8H2,1-4H3.
What are the key properties of 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 314.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 18146446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).