methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate

C13H24N4O2S — CID 104603976

IUPACmethyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)Sc1ncnn1C)C(=O)OC
InChIInChI=1S/C13H24N4O2S/c1-6-7-15-13(3,11(18)19-5)8-10(2)20-12-14-9-16-17(12)4/h9-10,15H,6-8H2,1-5H3
InChIKeyKKOJLYBHEPINGB-UHFFFAOYSA-N
MW300.43 g/mol
LogP1.62
Rot. Bonds8

About methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate

methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate (PubChem CID 104603976) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
PubChem CID104603976
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Namemethyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)Sc1ncnn1C)C(=O)OC
InChIInChI=1S/C13H24N4O2S/c1-6-7-15-13(3,11(18)19-5)8-10(2)20-12-14-9-16-17(12)4/h9-10,15H,6-8H2,1-5H3
InChIKeyKKOJLYBHEPINGB-UHFFFAOYSA-N
XLogP1.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate with MolForge

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Related Compounds

methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 104603907
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 104603757
methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate
CID 64703303
2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 104603895
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64710823
2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 104603933
ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate
CID 64703505
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64704732
methyl 2-methyl-2-(methylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603911
methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602571
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one
CID 104603543
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 130503293

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate?
The IUPAC name of methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate (CID 104603976) is methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate.
What is the SMILES notation for methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate?
The canonical SMILES for methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate is CCCNC(C)(CC(C)Sc1ncnn1C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate?
The InChIKey is KKOJLYBHEPINGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-6-7-15-13(3,11(18)19-5)8-10(2)20-12-14-9-16-17(12)4/h9-10,15H,6-8H2,1-5H3.
What are the key properties of methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate?
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate has a molecular weight of 300.43 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate is sourced from PubChem (CID 104603976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).