2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole

C14H14N4OS — CID 99841806

IUPAC2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(CSc2n[nH]c(Cc3ccccc3)n2)o1
InChIInChI=1S/C14H14N4OS/c1-10-8-15-13(19-10)9-20-14-16-12(17-18-14)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H,16,17,18)
InChIKeyHGLYCQGLDBLKGL-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.98
Rot. Bonds5

About 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole

2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole (PubChem CID 99841806) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole
PubChem CID99841806
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(CSc2n[nH]c(Cc3ccccc3)n2)o1
InChIInChI=1S/C14H14N4OS/c1-10-8-15-13(19-10)9-20-14-16-12(17-18-14)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H,16,17,18)
InChIKeyHGLYCQGLDBLKGL-UHFFFAOYSA-N
XLogP2.98
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole (CID 99841806) is 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole is Cc1cnc(CSc2n[nH]c(Cc3ccccc3)n2)o1.
What is the InChIKey of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole?
The InChIKey is HGLYCQGLDBLKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-10-8-15-13(19-10)9-20-14-16-12(17-18-14)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H,16,17,18).
What are the key properties of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole?
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole has a molecular weight of 286.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 99841806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).