3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C18H20N4OS — CID 75441738

IUPAC3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCn1c(CSCc2noc3c2CCCC3)nnc1-c1ccccc1
InChIInChI=1S/C18H20N4OS/c1-22-17(19-20-18(22)13-7-3-2-4-8-13)12-24-11-15-14-9-5-6-10-16(14)23-21-15/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyIIJXTKVJNWTMIL-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.78
Rot. Bonds5

About 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 75441738) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID75441738
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCn1c(CSCc2noc3c2CCCC3)nnc1-c1ccccc1
InChIInChI=1S/C18H20N4OS/c1-22-17(19-20-18(22)13-7-3-2-4-8-13)12-24-11-15-14-9-5-6-10-16(14)23-21-15/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyIIJXTKVJNWTMIL-UHFFFAOYSA-N
XLogP3.78
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 75441738) is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Cn1c(CSCc2noc3c2CCCC3)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is IIJXTKVJNWTMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-22-17(19-20-18(22)13-7-3-2-4-8-13)12-24-11-15-14-9-5-6-10-16(14)23-21-15/h2-4,7-8H,5-6,9-12H2,1H3.
What are the key properties of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 340.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 75441738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).