1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid

C10H18N4O2S — CID 103265843

IUPAC1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid
SMILESCSCCC(C)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C10H18N4O2S/c1-8(3-6-17-2)11-4-5-14-7-9(10(15)16)12-13-14/h7-8,11H,3-6H2,1-2H3,(H,15,16)
InChIKeySMVRQTBMMXRYMK-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.71
Rot. Bonds8

About 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid

1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103265843) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103265843
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid
SMILESCSCCC(C)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C10H18N4O2S/c1-8(3-6-17-2)11-4-5-14-7-9(10(15)16)12-13-14/h7-8,11H,3-6H2,1-2H3,(H,15,16)
InChIKeySMVRQTBMMXRYMK-UHFFFAOYSA-N
XLogP0.71
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
1-[2-[1-(dimethylamino)propan-2-ylamino]ethyl]triazole-4-carboxylic acid
CID 103260834
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103256503
1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid
CID 103246248
1-[2-(1-morpholin-4-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103247086
1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103251827
1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103248670
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103246680
1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 107500250
1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
CID 114806464

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid (CID 103265843) is 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid is CSCCC(C)NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is SMVRQTBMMXRYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-8(3-6-17-2)11-4-5-14-7-9(10(15)16)12-13-14/h7-8,11H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 258.35 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103265843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).