2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine

C8H16N4OS — CID 81188885

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine
SMILESCn1ncnc1CS(=O)CC(C)(C)N
InChIInChI=1S/C8H16N4OS/c1-8(2,9)5-14(13)4-7-10-6-11-12(7)3/h6H,4-5,9H2,1-3H3
InChIKeyHFECIEPJAUXRCJ-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.20
Rot. Bonds4

About 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine (PubChem CID 81188885) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine
PubChem CID81188885
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine
SMILESCn1ncnc1CS(=O)CC(C)(C)N
InChIInChI=1S/C8H16N4OS/c1-8(2,9)5-14(13)4-7-10-6-11-12(7)3/h6H,4-5,9H2,1-3H3
InChIKeyHFECIEPJAUXRCJ-UHFFFAOYSA-N
XLogP-0.20
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine (CID 81188885) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine is Cn1ncnc1CS(=O)CC(C)(C)N.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine?
The InChIKey is HFECIEPJAUXRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-8(2,9)5-14(13)4-7-10-6-11-12(7)3/h6H,4-5,9H2,1-3H3.
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine has a molecular weight of 216.31 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine is sourced from PubChem (CID 81188885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).