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

C12H22N4O3S — CID 64705135

IUPAC2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1n[nH]c(=O)n1C)C(=O)O
InChIInChI=1S/C12H22N4O3S/c1-5-6-13-12(3,9(17)18)7-8(2)20-11-15-14-10(19)16(11)4/h8,13H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyQAMFAVDNXKEJLH-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.82
Rot. Bonds8

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

2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid (PubChem CID 64705135) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid
PubChem CID64705135
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1n[nH]c(=O)n1C)C(=O)O
InChIInChI=1S/C12H22N4O3S/c1-5-6-13-12(3,9(17)18)7-8(2)20-11-15-14-10(19)16(11)4/h8,13H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyQAMFAVDNXKEJLH-UHFFFAOYSA-N
XLogP0.82
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid with MolForge

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Related Compounds

2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 55128675
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
CID 55128677
2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 55128908
2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55129035
2-methyl-2-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
CID 55129131
2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
CID 55129132
2-(ethylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 55129133
methyl 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
CID 55129179
methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 55129181
2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 55129227
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
CID 55129287
2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 55144173

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid (CID 64705135) is 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)Sc1n[nH]c(=O)n1C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid?
The InChIKey is QAMFAVDNXKEJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-5-6-13-12(3,9(17)18)7-8(2)20-11-15-14-10(19)16(11)4/h8,13H,5-7H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid?
2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid has a molecular weight of 302.40 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64705135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).