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

C13H24N4O3S — CID 62882057

IUPAC2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCCn1c(SCCCC(C)(NCC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C13H24N4O3S/c1-4-8-17-11(20)15-16-12(17)21-9-6-7-13(3,10(18)19)14-5-2/h14H,4-9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyBHWMBFFXCXYWCK-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.31
Rot. Bonds10

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

2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 62882057) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID62882057
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCCn1c(SCCCC(C)(NCC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C13H24N4O3S/c1-4-8-17-11(20)15-16-12(17)21-9-6-7-13(3,10(18)19)14-5-2/h14H,4-9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyBHWMBFFXCXYWCK-UHFFFAOYSA-N
XLogP1.31
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 62882057) is 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is CCCn1c(SCCCC(C)(NCC)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is BHWMBFFXCXYWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-4-8-17-11(20)15-16-12(17)21-9-6-7-13(3,10(18)19)14-5-2/h14H,4-9H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 316.43 g/mol, XLogP of 1.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 62882057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).