3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole

C11H15N3S — CID 59074795

IUPAC3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(C)n2C(C)C)s1
InChIInChI=1S/C11H15N3S/c1-7(2)14-9(4)12-13-11(14)10-6-5-8(3)15-10/h5-7H,1-4H3
InChIKeySESAUOPOIYLLIG-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.20
Rot. Bonds2

About 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole

3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 59074795) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID59074795
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(C)n2C(C)C)s1
InChIInChI=1S/C11H15N3S/c1-7(2)14-9(4)12-13-11(14)10-6-5-8(3)15-10/h5-7H,1-4H3
InChIKeySESAUOPOIYLLIG-UHFFFAOYSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole (CID 59074795) is 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole is Cc1ccc(-c2nnc(C)n2C(C)C)s1.
What is the InChIKey of 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is SESAUOPOIYLLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-7(2)14-9(4)12-13-11(14)10-6-5-8(3)15-10/h5-7H,1-4H3.
What are the key properties of 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole?
3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 221.33 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 59074795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).