[4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C11H22N4O2S2 — CID 106725602

IUPAC[4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCCS(=O)(=O)CCSc1nnc(CN)n1C(C)C
InChIInChI=1S/C11H22N4O2S2/c1-4-6-19(16,17)7-5-18-11-14-13-10(8-12)15(11)9(2)3/h9H,4-8,12H2,1-3H3
InChIKeyDDSDRDXBBQHDFU-UHFFFAOYSA-N
MW306.46 g/mol
LogP1.23
Rot. Bonds8

About [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 106725602) has the molecular formula C11H22N4O2S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID106725602
Molecular FormulaC11H22N4O2S2
Molecular Weight306.46 g/mol
Exact Mass306.12
IUPAC Name[4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCCS(=O)(=O)CCSc1nnc(CN)n1C(C)C
InChIInChI=1S/C11H22N4O2S2/c1-4-6-19(16,17)7-5-18-11-14-13-10(8-12)15(11)9(2)3/h9H,4-8,12H2,1-3H3
InChIKeyDDSDRDXBBQHDFU-UHFFFAOYSA-N
XLogP1.23
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 63312991
[4-ethyl-5-(2-propan-2-ylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 106725606
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63313072
[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313526
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 63313484
propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63313477
3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313172
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 63313525
4-propan-2-yl-5-propylsulfanyl-1,2,4-triazol-3-amine
CID 63095762

Frequently Asked Questions

What is the IUPAC name of [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 106725602) is [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CCCS(=O)(=O)CCSc1nnc(CN)n1C(C)C.
What is the InChIKey of [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is DDSDRDXBBQHDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S2/c1-4-6-19(16,17)7-5-18-11-14-13-10(8-12)15(11)9(2)3/h9H,4-8,12H2,1-3H3.
What are the key properties of [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 306.46 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 106725602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).