3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

C8H14N4O — CID 131071167

IUPAC3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCn1cnnc1C(=O)C(C)(C)CN
InChIInChI=1S/C8H14N4O/c1-8(2,4-9)6(13)7-11-10-5-12(7)3/h5H,4,9H2,1-3H3
InChIKeyBZJSYTWHKSFAJY-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.02
Rot. Bonds3

About 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 131071167) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID131071167
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCn1cnnc1C(=O)C(C)(C)CN
InChIInChI=1S/C8H14N4O/c1-8(2,4-9)6(13)7-11-10-5-12(7)3/h5H,4,9H2,1-3H3
InChIKeyBZJSYTWHKSFAJY-UHFFFAOYSA-N
XLogP-0.02
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 131182133
ethyl 2-methyl-2-(4-methyl-1,2,4-triazol-3-yl)propanoate
CID 79471711
2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one
CID 130892431
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589
2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 65248710
N-butan-2-yl-4-methyl-1,2,4-triazole-3-carboxamide
CID 150062756
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylpropanamide
CID 103813792
2-ethyl-2-(4-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 115431380
3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole
CID 123168234
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
CID 54472324
2-(4-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 62693883
(5-methylfuran-2-yl)-(4-methyl-1,2,4-triazol-3-yl)methanone
CID 127004739

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 131071167) is 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is Cn1cnnc1C(=O)C(C)(C)CN.
What is the InChIKey of 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is BZJSYTWHKSFAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-8(2,4-9)6(13)7-11-10-5-12(7)3/h5H,4,9H2,1-3H3.
What are the key properties of 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 182.23 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 131071167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).