2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C7H12N4O2S — CID 4639375

IUPAC2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C7H12N4O2S/c1-2-3-5-9-10-7(11(5)8)14-4-6(12)13/h2-4,8H2,1H3,(H,12,13)
InChIKeyMMMSXTGJVFHQHI-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.12
Rot. Bonds5

About 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 4639375) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID4639375
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C7H12N4O2S/c1-2-3-5-9-10-7(11(5)8)14-4-6(12)13/h2-4,8H2,1H3,(H,12,13)
InChIKeyMMMSXTGJVFHQHI-UHFFFAOYSA-N
XLogP0.12
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 4639375) is 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1N.
What is the InChIKey of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is MMMSXTGJVFHQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-2-3-5-9-10-7(11(5)8)14-4-6(12)13/h2-4,8H2,1H3,(H,12,13).
What are the key properties of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 216.27 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 4639375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).