2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C11H19N5O3S — CID 106303816

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCn1cnnc1CNC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H19N5O3S/c1-3-16-7-13-15-9(16)6-12-11(19)14-8(10(17)18)4-5-20-2/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,12,14,19)
InChIKeyAZKVDARXXKEKCU-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.30
Rot. Bonds8

About 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 106303816) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID106303816
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCn1cnnc1CNC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H19N5O3S/c1-3-16-7-13-15-9(16)6-12-11(19)14-8(10(17)18)4-5-20-2/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,12,14,19)
InChIKeyAZKVDARXXKEKCU-UHFFFAOYSA-N
XLogP0.30
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170925
(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170932
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 94351540
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106303782
3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 106303745
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106037970
2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 106303642
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 62119239
(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114251107

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 106303816) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CCn1cnnc1CNC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is AZKVDARXXKEKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-3-16-7-13-15-9(16)6-12-11(19)14-8(10(17)18)4-5-20-2/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,12,14,19).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 301.37 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 106303816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).