2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate

C9H15N3O2 — CID 2783857

IUPAC2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
SMILESCC(C)COC(=O)C(C)n1cncn1
InChIInChI=1S/C9H15N3O2/c1-7(2)4-14-9(13)8(3)12-6-10-5-11-12/h5-8H,4H2,1-3H3
InChIKeyNOIIQWNFGAVWHA-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.04
Rot. Bonds4

About 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate

2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate (PubChem CID 2783857) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
PubChem CID2783857
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
SMILESCC(C)COC(=O)C(C)n1cncn1
InChIInChI=1S/C9H15N3O2/c1-7(2)4-14-9(13)8(3)12-6-10-5-11-12/h5-8H,4H2,1-3H3
InChIKeyNOIIQWNFGAVWHA-UHFFFAOYSA-N
XLogP1.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate
CID 97324753
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149
methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
CID 43423843
ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 54960602
N-[(2R)-1-aminopropan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 104873120
(2R)-2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 94069814
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43210967
N-[2-(2-methoxyethylamino)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 82993648

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate (CID 2783857) is 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate is CC(C)COC(=O)C(C)n1cncn1.
What is the InChIKey of 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is NOIIQWNFGAVWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(2)4-14-9(13)8(3)12-6-10-5-11-12/h5-8H,4H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate?
2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 197.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 2783857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).