N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C20H20N4O3 — CID 3244504

IUPACN-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1cnnn1-c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N4O3/c1-20(2,3)18-11-21-23-24(18)15-7-5-14(6-8-15)22-19(25)13-4-9-16-17(10-13)27-12-26-16/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyZQWNLIIHVMQUSF-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.55
Rot. Bonds3

About N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3244504) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3244504
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1cnnn1-c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N4O3/c1-20(2,3)18-11-21-23-24(18)15-7-5-14(6-8-15)22-19(25)13-4-9-16-17(10-13)27-12-26-16/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyZQWNLIIHVMQUSF-UHFFFAOYSA-N
XLogP3.55
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(5-tert-butyltriazol-1-yl)phenyl]-3-methoxybenzamide
CID 4189088
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
3-methoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 3288452
N-{4-[5-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}-4-methoxybenzamide
CID 4302061
N-[4-(5-tert-butyltriazol-1-yl)phenyl]-4-methoxybenzamide
CID 4656417
N-{4-[5-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}-2,6-difluorobenzamide
CID 4382973
3,4-dimethoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4347382
2,3-Dimethoxy-N~1~-[4-(5-phenyl-1H-1,2,3-triazol-1-YL)phenyl]benzamide
CID 4379649
3,4-diethoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 5244892
(2E)-3-(2H-1,3-Benzodioxol-5-YL)-N-[4-(5-phenyl-1H-1,2,3-triazol-1-YL)phenyl]prop-2-enamide
CID 6272350
N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide
CID 4279405
N-{4-[5-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}-2-(trifluoromethyl)benzamide
CID 5143774

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 3244504) is N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is CC(C)(C)c1cnnn1-c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZQWNLIIHVMQUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-20(2,3)18-11-21-23-24(18)15-7-5-14(6-8-15)22-19(25)13-4-9-16-17(10-13)27-12-26-16/h4-11H,12H2,1-3H3,(H,22,25).
What are the key properties of N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-tert-butyltriazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3244504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).