1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole

C11H19N3S — CID 59088691

IUPAC1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole
SMILESCC(C)[C@H]1CCSC[C@H]1Cn1cncn1
InChIInChI=1S/C11H19N3S/c1-9(2)11-3-4-15-6-10(11)5-14-8-12-7-13-14/h7-11H,3-6H2,1-2H3/t10-,11-/m1/s1
InChIKeyLKUVWYVXZHKITH-GHMZBOCLSA-N
MW225.36 g/mol
LogP2.30
Rot. Bonds3

About 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole

1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole (PubChem CID 59088691) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole
PubChem CID59088691
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole
SMILESCC(C)[C@H]1CCSC[C@H]1Cn1cncn1
InChIInChI=1S/C11H19N3S/c1-9(2)11-3-4-15-6-10(11)5-14-8-12-7-13-14/h7-11H,3-6H2,1-2H3/t10-,11-/m1/s1
InChIKeyLKUVWYVXZHKITH-GHMZBOCLSA-N
XLogP2.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole (CID 59088691) is 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole is CC(C)[C@H]1CCSC[C@H]1Cn1cncn1.
What is the InChIKey of 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole?
The InChIKey is LKUVWYVXZHKITH-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H19N3S/c1-9(2)11-3-4-15-6-10(11)5-14-8-12-7-13-14/h7-11H,3-6H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole?
1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole has a molecular weight of 225.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-4-propan-2-ylthian-3-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 59088691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).