N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide

C17H17FN4O2 — CID 71919062

IUPACN-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide
SMILESCCCOc1cc(F)ccc1NC(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C17H17FN4O2/c1-3-8-24-16-10-12(18)5-6-13(16)19-17(23)11-4-7-15-14(9-11)20-21-22(15)2/h4-7,9-10H,3,8H2,1-2H3,(H,19,23)
InChIKeyTVSIJQUCRQTIOK-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.15
Rot. Bonds5

About N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide

N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide (PubChem CID 71919062) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide
PubChem CID71919062
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC NameN-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide
SMILESCCCOc1cc(F)ccc1NC(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C17H17FN4O2/c1-3-8-24-16-10-12(18)5-6-13(16)19-17(23)11-4-7-15-14(9-11)20-21-22(15)2/h4-7,9-10H,3,8H2,1-2H3,(H,19,23)
InChIKeyTVSIJQUCRQTIOK-UHFFFAOYSA-N
XLogP3.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051524
N-(2-ethyl-6-methoxy-3-pyridinyl)-1-methylbenzotriazole-5-carboxamide
CID 136567146
N-(4-fluoro-2-methylphenyl)-3,4-dipropoxybenzamide
CID 8639946
N-(2-fluorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051721
N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051638
1-ethyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzotriazole-5-carboxamide
CID 41369673
N-(2-ethoxy-4-fluorophenyl)-2-fluoropyridine-4-carboxamide
CID 61294013
N-[2-(2,5-difluoroanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
CID 46296368
1-ethyl-N-[2-(trifluoromethoxy)phenyl]benzotriazole-5-carboxamide
CID 27298510
N-(2,4-difluorophenyl)-4-propoxybenzamide
CID 2295357
methyl 4-[(2-ethoxy-4-fluorophenyl)carbamoyl]benzoate
CID 87006117
3-bromo-N-(2-ethoxy-4-fluorophenyl)-4-fluorobenzamide
CID 103706921

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide (CID 71919062) is N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide is CCCOc1cc(F)ccc1NC(=O)c1ccc2c(c1)nnn2C.
What is the InChIKey of N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide?
The InChIKey is TVSIJQUCRQTIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-3-8-24-16-10-12(18)5-6-13(16)19-17(23)11-4-7-15-14(9-11)20-21-22(15)2/h4-7,9-10H,3,8H2,1-2H3,(H,19,23).
What are the key properties of N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide?
N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 71919062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).