N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide

C16H22N4O2 — CID 13035700

IUPACN-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C)cc(OC(C(=O)NC(C)(C)C)n2cncn2)c1
InChIInChI=1S/C16H22N4O2/c1-11-6-12(2)8-13(7-11)22-15(20-10-17-9-18-20)14(21)19-16(3,4)5/h6-10,15H,1-5H3,(H,19,21)
InChIKeyZOKXMCBDBWPJBK-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.39
Rot. Bonds4

About N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide

N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 13035700) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID13035700
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C)cc(OC(C(=O)NC(C)(C)C)n2cncn2)c1
InChIInChI=1S/C16H22N4O2/c1-11-6-12(2)8-13(7-11)22-15(20-10-17-9-18-20)14(21)19-16(3,4)5/h6-10,15H,1-5H3,(H,19,21)
InChIKeyZOKXMCBDBWPJBK-UHFFFAOYSA-N
XLogP2.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one
CID 44596456
N-[2-(3-ethyl-5-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 2228802
N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42961813
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 47064726
N-[2-(4-methylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51077253
1-[2-(3,5-Dimethylphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53500470
N-[2-(3-methylphenoxy)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 53566373
2-[(3-Methoxyphenyl)methoxy]-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143054
2-(3-Ethylphenoxy)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143139
N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 31337560
2-(2,3-dimethylphenoxy)-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]acetamide
CID 91779093
1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 126440604

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide (CID 13035700) is N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide is Cc1cc(C)cc(OC(C(=O)NC(C)(C)C)n2cncn2)c1.
What is the InChIKey of N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is ZOKXMCBDBWPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11-6-12(2)8-13(7-11)22-15(20-10-17-9-18-20)14(21)19-16(3,4)5/h6-10,15H,1-5H3,(H,19,21).
What are the key properties of N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide?
N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 302.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3,5-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 13035700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).