2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid

C8H13N3O2 — CID 61376273

IUPAC2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid
SMILESCCCn1c(C)nnc1CC(=O)O
InChIInChI=1S/C8H13N3O2/c1-3-4-11-6(2)9-10-7(11)5-8(12)13/h3-5H2,1-2H3,(H,12,13)
InChIKeyNPWCOWYTTIMFFK-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.62
Rot. Bonds4

About 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid

2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid (PubChem CID 61376273) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid
PubChem CID61376273
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid
SMILESCCCn1c(C)nnc1CC(=O)O
InChIInChI=1S/C8H13N3O2/c1-3-4-11-6(2)9-10-7(11)5-8(12)13/h3-5H2,1-2H3,(H,12,13)
InChIKeyNPWCOWYTTIMFFK-UHFFFAOYSA-N
XLogP0.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid (CID 61376273) is 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid is CCCn1c(C)nnc1CC(=O)O.
What is the InChIKey of 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is NPWCOWYTTIMFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-4-11-6(2)9-10-7(11)5-8(12)13/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid?
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 183.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 61376273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).