methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate

C11H19N5O3S — CID 5023200

IUPACmethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C11H19N5O3S/c1-6(2)4-7(9(18)19-3)13-8(17)5-20-11-14-10(12)15-16-11/h6-7H,4-5H2,1-3H3,(H,13,17)(H3,12,14,15,16)
InChIKeyHLBOGJXSRPHSDR-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.18
Rot. Bonds7

About methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate (PubChem CID 5023200) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
PubChem CID5023200
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Namemethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C11H19N5O3S/c1-6(2)4-7(9(18)19-3)13-8(17)5-20-11-14-10(12)15-16-11/h6-7H,4-5H2,1-3H3,(H,13,17)(H3,12,14,15,16)
InChIKeyHLBOGJXSRPHSDR-UHFFFAOYSA-N
XLogP0.18
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate (CID 5023200) is methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The InChIKey is HLBOGJXSRPHSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-6(2)4-7(9(18)19-3)13-8(17)5-20-11-14-10(12)15-16-11/h6-7H,4-5H2,1-3H3,(H,13,17)(H3,12,14,15,16).
What are the key properties of methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate has a molecular weight of 301.37 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 5023200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).