2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid

C12H16N4O3S — CID 60826391

IUPAC2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CSc1nncn1C1CC1)C1CC1
InChIInChI=1S/C12H16N4O3S/c17-10(15(5-11(18)19)8-1-2-8)6-20-12-14-13-7-16(12)9-3-4-9/h7-9H,1-6H2,(H,18,19)
InChIKeyQZKCUWYCCATDGS-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.78
Rot. Bonds7

About 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid

2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (PubChem CID 60826391) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
PubChem CID60826391
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CSc1nncn1C1CC1)C1CC1
InChIInChI=1S/C12H16N4O3S/c17-10(15(5-11(18)19)8-1-2-8)6-20-12-14-13-7-16(12)9-3-4-9/h7-9H,1-6H2,(H,18,19)
InChIKeyQZKCUWYCCATDGS-UHFFFAOYSA-N
XLogP0.78
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
CID 107483080
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 41306970
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid
CID 43132287
2-[Methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43241062
2-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43244981
2-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43244982
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43245005
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43245006
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43353450
3-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359423
3-[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359537

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (CID 60826391) is 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid is O=C(O)CN(C(=O)CSc1nncn1C1CC1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The InChIKey is QZKCUWYCCATDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-10(15(5-11(18)19)8-1-2-8)6-20-12-14-13-7-16(12)9-3-4-9/h7-9H,1-6H2,(H,18,19).
What are the key properties of 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 60826391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).