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

C11H20N4O2S — CID 63033968

IUPACmethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nncn1C)C(=O)OC
InChIInChI=1S/C11H20N4O2S/c1-4-6-12-9(10(16)17-3)5-7-18-11-14-13-8-15(11)2/h8-9,12H,4-7H2,1-3H3
InChIKeyUGCSPPPNHNUCBJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.84
Rot. Bonds8

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

methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate (PubChem CID 63033968) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
PubChem CID63033968
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Namemethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nncn1C)C(=O)OC
InChIInChI=1S/C11H20N4O2S/c1-4-6-12-9(10(16)17-3)5-7-18-11-14-13-8-15(11)2/h8-9,12H,4-7H2,1-3H3
InChIKeyUGCSPPPNHNUCBJ-UHFFFAOYSA-N
XLogP0.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63034681
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylhexan-2-amine
CID 64650120
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)butanoate
CID 55145329
2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63098055
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 64648159
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate
CID 103248619
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
CID 63465494
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine
CID 62578296
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2515116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate?
The IUPAC name of methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate (CID 63033968) is methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate is CCCNC(CCSc1nncn1C)C(=O)OC.
What is the InChIKey of methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate?
The InChIKey is UGCSPPPNHNUCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-4-6-12-9(10(16)17-3)5-7-18-11-14-13-8-15(11)2/h8-9,12H,4-7H2,1-3H3.
What are the key properties of methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate?
methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate has a molecular weight of 272.37 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate is sourced from PubChem (CID 63033968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).