4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid

C11H17N3O2 — CID 62941672

IUPAC4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc(C2CC2)nn1C
InChIInChI=1S/C11H17N3O2/c1-7(6-10(15)16)5-9-12-11(8-3-4-8)13-14(9)2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyNYSPNVPAICDZSY-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.35
Rot. Bonds5

About 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid

4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid (PubChem CID 62941672) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
PubChem CID62941672
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc(C2CC2)nn1C
InChIInChI=1S/C11H17N3O2/c1-7(6-10(15)16)5-9-12-11(8-3-4-8)13-14(9)2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyNYSPNVPAICDZSY-UHFFFAOYSA-N
XLogP1.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 55111329
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CID 55111471
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CID 55111655
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CID 55111796
CID 55111796

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid (CID 62941672) is 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1nc(C2CC2)nn1C.
What is the InChIKey of 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
The InChIKey is NYSPNVPAICDZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7(6-10(15)16)5-9-12-11(8-3-4-8)13-14(9)2/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid has a molecular weight of 223.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 62941672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).