2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide

C9H15ClN4O — CID 146107348

IUPAC2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCC(Cl)C(=O)NCc1ncnn1C(C)C
InChIInChI=1S/C9H15ClN4O/c1-6(2)14-8(12-5-13-14)4-11-9(15)7(3)10/h5-7H,4H2,1-3H3,(H,11,15)
InChIKeyCHMOAKPZLWEQQF-UHFFFAOYSA-N
MW230.70 g/mol
LogP1.10
Rot. Bonds4

About 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide

2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 146107348) has the molecular formula C9H15ClN4O and a molecular weight of 230.70 g/mol. Its IUPAC name is 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID146107348
Molecular FormulaC9H15ClN4O
Molecular Weight230.70 g/mol
Exact Mass230.09
IUPAC Name2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCC(Cl)C(=O)NCc1ncnn1C(C)C
InChIInChI=1S/C9H15ClN4O/c1-6(2)14-8(12-5-13-14)4-11-9(15)7(3)10/h5-7H,4H2,1-3H3,(H,11,15)
InChIKeyCHMOAKPZLWEQQF-UHFFFAOYSA-N
XLogP1.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid
CID 79809718
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
2-[2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]ethoxy]acetamide
CID 106237724
2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 83149402
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981552
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
CID 115325336
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395
4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide
CID 167824820
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589636

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide (CID 146107348) is 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide is CC(Cl)C(=O)NCc1ncnn1C(C)C.
What is the InChIKey of 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is CHMOAKPZLWEQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O/c1-6(2)14-8(12-5-13-14)4-11-9(15)7(3)10/h5-7H,4H2,1-3H3,(H,11,15).
What are the key properties of 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?
2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 230.70 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 146107348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).