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

C13H24N4O3S — CID 62882245

IUPAC2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCNC(C)(CCCSc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C13H24N4O3S/c1-5-14-13(4,10(18)19)7-6-8-21-12-16-15-11(20)17(12)9(2)3/h9,14H,5-8H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyZIEJDOGAYCMQFQ-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.48
Rot. Bonds9

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

2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 62882245) 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-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID62882245
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCNC(C)(CCCSc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C13H24N4O3S/c1-5-14-13(4,10(18)19)7-6-8-21-12-16-15-11(20)17(12)9(2)3/h9,14H,5-8H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyZIEJDOGAYCMQFQ-UHFFFAOYSA-N
XLogP1.48
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.48
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-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 62882245) is 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is CCNC(C)(CCCSc1n[nH]c(=O)n1C(C)C)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is ZIEJDOGAYCMQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-5-14-13(4,10(18)19)7-6-8-21-12-16-15-11(20)17(12)9(2)3/h9,14H,5-8H2,1-4H3,(H,15,20)(H,18,19).
What are the key properties of 2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
2-(ethylamino)-2-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 316.43 g/mol, XLogP of 1.48, 9 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-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 62882245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).