1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide

C19H28N4O3 — CID 119046998

IUPAC1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(NC(=O)c2cn(C(C)(C)C)nn2)cc1OCCC
InChIInChI=1S/C19H28N4O3/c1-6-10-25-16-9-8-14(12-17(16)26-11-7-2)20-18(24)15-13-23(22-21-15)19(3,4)5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,20,24)
InChIKeyFJYOTXMREDQCJH-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.86
Rot. Bonds8

About 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide

1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide (PubChem CID 119046998) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide
PubChem CID119046998
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(NC(=O)c2cn(C(C)(C)C)nn2)cc1OCCC
InChIInChI=1S/C19H28N4O3/c1-6-10-25-16-9-8-14(12-17(16)26-11-7-2)20-18(24)15-13-23(22-21-15)19(3,4)5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,20,24)
InChIKeyFJYOTXMREDQCJH-UHFFFAOYSA-N
XLogP3.86
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dipropoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 39908296
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CID 120697248
2-amino-N-(3,4-dipropoxyphenyl)-2-methylpropanamide;hydrochloride
CID 119265988
N-(3,4-dipropoxyphenyl)-3,5-dimethylbenzamide
CID 7924147
4-(aminomethyl)-N-(3,4-dipropoxyphenyl)benzamide
CID 119265999
2-chloro-N-(3,4-dipropoxyphenyl)-4-fluorobenzamide
CID 26878655
N-(3,4-dipropoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 24643722
2-(aminomethyl)-N-(3,4-dipropoxyphenyl)-1,3-thiazole-4-carboxamide
CID 119679447
4-[(carbamoylamino)methyl]-N-(3,4-dipropoxyphenyl)benzamide
CID 29216719
N-[4-(hydroxycarbamoyl)phenyl]-3,4-dipropoxybenzamide
CID 141154638
N-(3,4-dipropoxyphenyl)furan-2-carboxamide
CID 26212098
5-acetyl-N-(3,4-dipropoxyphenyl)thiophene-2-carboxamide
CID 9088020

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide (CID 119046998) is 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide is CCCOc1ccc(NC(=O)c2cn(C(C)(C)C)nn2)cc1OCCC.
What is the InChIKey of 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide?
The InChIKey is FJYOTXMREDQCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-6-10-25-16-9-8-14(12-17(16)26-11-7-2)20-18(24)15-13-23(22-21-15)19(3,4)5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,20,24).
What are the key properties of 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide?
1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(3,4-dipropoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 119046998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).