4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

C10H17N5O3S — CID 113364544

IUPAC4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)NCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C10H17N5O3S/c1-15-6-12-8(14-15)5-11-10(18)13-7(9(16)17)3-4-19-2/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,13,18)
InChIKeySGYZNNYLTHMVNI-UHFFFAOYSA-N
MW287.35 g/mol
LogP-0.18
Rot. Bonds7

About 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 113364544) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID113364544
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Name4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)NCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C10H17N5O3S/c1-15-6-12-8(14-15)5-11-10(18)13-7(9(16)17)3-4-19-2/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,13,18)
InChIKeySGYZNNYLTHMVNI-UHFFFAOYSA-N
XLogP-0.18
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid with MolForge

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Related Compounds

(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 114126255
2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid
CID 114126259
3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106037970
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106303816
2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108813299
(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 80683623
(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid
CID 114111841
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
(2R)-4-methylsulfanyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404594
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 107164845
(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104941436

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (CID 113364544) is 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is CSCCC(NC(=O)NCc1ncn(C)n1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is SGYZNNYLTHMVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-15-6-12-8(14-15)5-11-10(18)13-7(9(16)17)3-4-19-2/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,13,18).
What are the key properties of 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 287.35 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 113364544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).