N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide

C14H18N4O2 — CID 3551068

IUPACN-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)(C)c1ccc(OCNC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)10-4-6-11(7-5-10)20-9-16-13(19)12-15-8-17-18-12/h4-8H,9H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyJTVFQVAXHPJAEX-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.87
Rot. Bonds4

About N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide

N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 3551068) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID3551068
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)(C)c1ccc(OCNC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)10-4-6-11(7-5-10)20-9-16-13(19)12-15-8-17-18-12/h4-8H,9H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyJTVFQVAXHPJAEX-UHFFFAOYSA-N
XLogP1.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749109
N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283707
N-[2-methyl-2-(3-methylphenyl)propyl]-1H-1,2,4-triazole-5-carboxamide
CID 75386126
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283347
N-(5-methoxypentyl)-1H-1,2,4-triazole-5-carboxamide
CID 103824779
2-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)propanoic acid
CID 63652597
N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 31336475
N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide
CID 115749138
2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid
CID 63653985
4-tert-butyl-N-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzamide
CID 122142700

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide (CID 3551068) is N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide is CC(C)(C)c1ccc(OCNC(=O)c2ncn[nH]2)cc1.
What is the InChIKey of N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is JTVFQVAXHPJAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)10-4-6-11(7-5-10)20-9-16-13(19)12-15-8-17-18-12/h4-8H,9H2,1-3H3,(H,16,19)(H,15,17,18).
What are the key properties of N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide?
N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 3551068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).