1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

C14H18N4O — CID 116581476

IUPAC1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCc1ccc(N)c(C(=O)Cc2ncnn2C(C)C)c1
InChIInChI=1S/C14H18N4O/c1-9(2)18-14(16-8-17-18)7-13(19)11-6-10(3)4-5-12(11)15/h4-6,8-9H,7,15H2,1-3H3
InChIKeyBXCSVAHHQFNAJC-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.18
Rot. Bonds4

About 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (PubChem CID 116581476) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
PubChem CID116581476
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCc1ccc(N)c(C(=O)Cc2ncnn2C(C)C)c1
InChIInChI=1S/C14H18N4O/c1-9(2)18-14(16-8-17-18)7-13(19)11-6-10(3)4-5-12(11)15/h4-6,8-9H,7,15H2,1-3H3
InChIKeyBXCSVAHHQFNAJC-UHFFFAOYSA-N
XLogP2.18
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-methylphenyl)-4-methylpentan-1-one
CID 116581267
1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981292
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-quinoxalin-5-ylethanone
CID 105110375
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrazolo[1,5-a]pyridin-3-ylethanone
CID 103124816
(2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone
CID 112744468
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-quinoxalin-2-ylethanone
CID 107356752
1-(2-amino-5-methylphenyl)-2-hydroxyethanone
CID 56999541
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981503
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
1-(2-amino-5-methylphenyl)-2-(4-bromophenyl)ethanone
CID 116581383
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114029038

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (CID 116581476) is 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is Cc1ccc(N)c(C(=O)Cc2ncnn2C(C)C)c1.
What is the InChIKey of 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is BXCSVAHHQFNAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9(2)18-14(16-8-17-18)7-13(19)11-6-10(3)4-5-12(11)15/h4-6,8-9H,7,15H2,1-3H3.
What are the key properties of 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 258.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 116581476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).