2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid

C10H18N4O2S — CID 64703304

IUPAC2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCNC(C)(CC(C)Sc1n[nH]c(C)n1)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-6(5-10(3,11-4)8(15)16)17-9-12-7(2)13-14-9/h6,11H,5H2,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyTVMYVGVCUOKATC-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.05
Rot. Bonds6

About 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid

2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 64703304) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID64703304
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCNC(C)(CC(C)Sc1n[nH]c(C)n1)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-6(5-10(3,11-4)8(15)16)17-9-12-7(2)13-14-9/h6,11H,5H2,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyTVMYVGVCUOKATC-UHFFFAOYSA-N
XLogP1.05
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 64703304) is 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is CNC(C)(CC(C)Sc1n[nH]c(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is TVMYVGVCUOKATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-6(5-10(3,11-4)8(15)16)17-9-12-7(2)13-14-9/h6,11H,5H2,1-4H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 258.35 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 64703304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).